Daily Papers

Arbitrary style transfer (AST) and domain generalization (DG) are important yet challenging visual learning tasks, which can be cast as a feature distribution matching problem. With the assumption of Gaussian feature distribution, conventional feature distribution matching methods usually match the mean and standard deviation of features. However, the feature distributions of real-world data are usually much more complicated than Gaussian, which cannot be accurately matched by using only the first-order and second-order statistics, while it is computationally prohibitive to use high-order statistics for distribution matching. In this work, we, for the first time to our best knowledge, propose to perform Exact Feature Distribution Matching (EFDM) by exactly matching the empirical Cumulative Distribution Functions (eCDFs) of image features, which could be implemented by applying the Exact Histogram Matching (EHM) in the image feature space. Particularly, a fast EHM algorithm, named Sort-Matching, is employed to perform EFDM in a plug-and-play manner with minimal cost. The effectiveness of our proposed EFDM method is verified on a variety of AST and DG tasks, demonstrating new state-of-the-art results. Codes are available at https://github.com/YBZh/EFDM.

Histograms provide a powerful means of summarizing large data sets by representing their distribution in a compact, binned form. The HistogramTools R package enhances R built-in histogram functionality, offering advanced methods for manipulating and analyzing histograms, especially in large-scale data environments. Key features include the ability to serialize histograms using Protocol Buffers for distributed computing tasks, tools for merging and modifying histograms, and techniques for measuring and visualizing information loss in histogram representations. The package is particularly suited for environments utilizing MapReduce, where efficient storage and data sharing are critical. This paper presents various methods of histogram bin manipulation, distance measures, quantile approximation, and error estimation in cumulative distribution functions (CDFs) derived from histograms. Visualization techniques and efficient storage representations are also discussed alongside applications for large data processing and distributed computing tasks.

In reinforcement learning (RL), function approximation errors are known to easily lead to the Q-value overestimations, thus greatly reducing policy performance. This paper presents a distributional soft actor-critic (DSAC) algorithm, which is an off-policy RL method for continuous control setting, to improve the policy performance by mitigating Q-value overestimations. We first discover in theory that learning a distribution function of state-action returns can effectively mitigate Q-value overestimations because it is capable of adaptively adjusting the update stepsize of the Q-value function. Then, a distributional soft policy iteration (DSPI) framework is developed by embedding the return distribution function into maximum entropy RL. Finally, we present a deep off-policy actor-critic variant of DSPI, called DSAC, which directly learns a continuous return distribution by keeping the variance of the state-action returns within a reasonable range to address exploding and vanishing gradient problems. We evaluate DSAC on the suite of MuJoCo continuous control tasks, achieving the state-of-the-art performance.

We propose the Gaussian Error Linear Unit (GELU), a high-performing neural network activation function. The GELU activation function is xPhi(x), where Phi(x) the standard Gaussian cumulative distribution function. The GELU nonlinearity weights inputs by their value, rather than gates inputs by their sign as in ReLUs (x1_{x>0}). We perform an empirical evaluation of the GELU nonlinearity against the ReLU and ELU activations and find performance improvements across all considered computer vision, natural language processing, and speech tasks.

Radio detection is now an established technique for the study of ultra-high-energy (UHE) cosmic rays with energies above sim10^{17} eV. The next-generation of radio experiments aims to extend this technique to the observation of UHE earth-skimming neutrinos, which requires the detection of very inclined extensive air showers (EAS). In this article we present a new reconstruction method for the arrival direction and the energy of EAS. It combines a point-source-like description of the radio wavefront with a phenomenological model: the Angular Distribution Function (ADF). The ADF describes the angular distribution of the radio signal amplitude in the 50-200 MHz frequency range, with a particular focus on the Cherenkov angle, a crucial feature of the radio amplitude pattern. The method is applicable to showers with zenith angles larger than 60^circ, and in principle up to neutrino-induced showers with up-going trajectories. It is tested here on a simulated data set of EAS induced by cosmic rays. A resolution better than 4 arc-minutes (0.07^circ) is achieved on arrival direction, as well as an intrinsic resolution of 5% on the electromagnetic energy, and around 15% on the primary energy.

We consider N classical particles interacting via the Coulomb potential in spatial dimension d and in the presence of an external trap, at equilibrium at inverse temperature beta. In the large N limit, the particles are confined within a droplet of finite size. We study smooth linear statistics, i.e. the fluctuations of sums of the form {cal L}_N = sum_{i=1}^N f({bf x}_i), where {bf x}_i's are the positions of the particles and where f({bf x}_i) is a sufficiently regular function. There exists at present standard results for the first and second moments of {cal L}_N in the large N limit, as well as associated Central Limit Theorems in general dimension and for a wide class of confining potentials. Here we obtain explicit expressions for the higher order cumulants of {cal L}_N at large N, when the function f({bf x})=f(|{bf x}|) and the confining potential are both rotationnally invariant. A remarkable feature of our results is that these higher cumulants depend only on the value of f'(|{bf x}|) and its higher order derivatives evaluated exactly at the boundary of the droplet, which in this case is a d-dimensional sphere. In the particular two-dimensional case d=2 at the special value beta=2, a connection to the Ginibre ensemble allows us to derive these results in an alternative way using the tools of determinantal point processes. Finally we also obtain the large deviation form of the full probability distribution function of {cal L}_N.

The 3D Gaussian Splatting (3DGS) gained its popularity recently by combining the advantages of both primitive-based and volumetric 3D representations, resulting in improved quality and efficiency for 3D scene rendering. However, 3DGS is not alias-free, and its rendering at varying resolutions could produce severe blurring or jaggies. This is because 3DGS treats each pixel as an isolated, single point rather than as an area, causing insensitivity to changes in the footprints of pixels. Consequently, this discrete sampling scheme inevitably results in aliasing, owing to the restricted sampling bandwidth. In this paper, we derive an analytical solution to address this issue. More specifically, we use a conditioned logistic function as the analytic approximation of the cumulative distribution function (CDF) in a one-dimensional Gaussian signal and calculate the Gaussian integral by subtracting the CDFs. We then introduce this approximation in the two-dimensional pixel shading, and present Analytic-Splatting, which analytically approximates the Gaussian integral within the 2D-pixel window area to better capture the intensity response of each pixel. Moreover, we use the approximated response of the pixel window integral area to participate in the transmittance calculation of volume rendering, making Analytic-Splatting sensitive to the changes in pixel footprint at different resolutions. Experiments on various datasets validate that our approach has better anti-aliasing capability that gives more details and better fidelity.

Neural volume rendering became increasingly popular recently due to its success in synthesizing novel views of a scene from a sparse set of input images. So far, the geometry learned by neural volume rendering techniques was modeled using a generic density function. Furthermore, the geometry itself was extracted using an arbitrary level set of the density function leading to a noisy, often low fidelity reconstruction. The goal of this paper is to improve geometry representation and reconstruction in neural volume rendering. We achieve that by modeling the volume density as a function of the geometry. This is in contrast to previous work modeling the geometry as a function of the volume density. In more detail, we define the volume density function as Laplace's cumulative distribution function (CDF) applied to a signed distance function (SDF) representation. This simple density representation has three benefits: (i) it provides a useful inductive bias to the geometry learned in the neural volume rendering process; (ii) it facilitates a bound on the opacity approximation error, leading to an accurate sampling of the viewing ray. Accurate sampling is important to provide a precise coupling of geometry and radiance; and (iii) it allows efficient unsupervised disentanglement of shape and appearance in volume rendering. Applying this new density representation to challenging scene multiview datasets produced high quality geometry reconstructions, outperforming relevant baselines. Furthermore, switching shape and appearance between scenes is possible due to the disentanglement of the two.

How momentum, energy, and magnetic fields are transported in the presence of macroscopic gradients is a fundamental question in plasma physics. Answering this question is especially challenging for weakly collisional, magnetized plasmas, where macroscopic gradients influence the plasma's microphysical structure. In this paper, we introduce thermodynamic forcing, a new method for systematically modeling how macroscopic gradients in magnetized or unmagnetized plasmas shape the distribution functions of constituent particles. In this method, we propose to apply an anomalous force to those particles inducing the anisotropy that would naturally emerge due to macroscopic gradients in weakly collisional plasmas. We implement thermodynamic forcing in particle-in-cell (TF-PIC) simulations using a modified Vay particle pusher and validate it against analytic solutions of the equations of motion. We then carry out a series of simulations of electron-proton plasmas with periodic boundary conditions using TF-PIC. First, we confirm that the properties of two electron-scale kinetic instabilities -- one driven by a temperature gradient and the other by pressure anisotropy -- are consistent with previous results. Then, we demonstrate that in the presence of multiple macroscopic gradients, the saturated state can differ significantly from current expectations. This work enables, for the first time, systematic and self-consistent transport modeling in weakly collisional plasmas, with broad applications in astrophysics, laser-plasma physics, and inertial confinement fusion.

This paper studies distributional model risk in marginal problems, where each marginal measure is assumed to lie in a Wasserstein ball centered at a fixed reference measure with a given radius. Theoretically, we establish several fundamental results including strong duality, finiteness of the proposed Wasserstein distributional model risk, and the existence of an optimizer at each radius. In addition, we show continuity of the Wasserstein distributional model risk as a function of the radius. Using strong duality, we extend the well-known Makarov bounds for the distribution function of the sum of two random variables with given marginals to Wasserstein distributionally robust Markarov bounds. Practically, we illustrate our results on four distinct applications when the sample information comes from multiple data sources and only some marginal reference measures are identified. They are: partial identification of treatment effects; externally valid treatment choice via robust welfare functions; Wasserstein distributionally robust estimation under data combination; and evaluation of the worst aggregate risk measures.

Automatic 3D content creation has achieved rapid progress recently due to the availability of pre-trained, large language models and image diffusion models, forming the emerging topic of text-to-3D content creation. Existing text-to-3D methods commonly use implicit scene representations, which couple the geometry and appearance via volume rendering and are suboptimal in terms of recovering finer geometries and achieving photorealistic rendering; consequently, they are less effective for generating high-quality 3D assets. In this work, we propose a new method of Fantasia3D for high-quality text-to-3D content creation. Key to Fantasia3D is the disentangled modeling and learning of geometry and appearance. For geometry learning, we rely on a hybrid scene representation, and propose to encode surface normal extracted from the representation as the input of the image diffusion model. For appearance modeling, we introduce the spatially varying bidirectional reflectance distribution function (BRDF) into the text-to-3D task, and learn the surface material for photorealistic rendering of the generated surface. Our disentangled framework is more compatible with popular graphics engines, supporting relighting, editing, and physical simulation of the generated 3D assets. We conduct thorough experiments that show the advantages of our method over existing ones under different text-to-3D task settings. Project page and source codes: https://fantasia3d.github.io/.

This work studies the estimation of many statistical quantiles under differential privacy. More precisely, given a distribution and access to i.i.d. samples from it, we study the estimation of the inverse of its cumulative distribution function (the quantile function) at specific points. For instance, this task is of key importance in private data generation. We present two different approaches. The first one consists in privately estimating the empirical quantiles of the samples and using this result as an estimator of the quantiles of the distribution. In particular, we study the statistical properties of the recently published algorithm introduced by Kaplan et al. 2022 that privately estimates the quantiles recursively. The second approach is to use techniques of density estimation in order to uniformly estimate the quantile function on an interval. In particular, we show that there is a tradeoff between the two methods. When we want to estimate many quantiles, it is better to estimate the density rather than estimating the quantile function at specific points.

In this paper we present SurfaceNet, an approach for estimating spatially-varying bidirectional reflectance distribution function (SVBRDF) material properties from a single image. We pose the problem as an image translation task and propose a novel patch-based generative adversarial network (GAN) that is able to produce high-quality, high-resolution surface reflectance maps. The employment of the GAN paradigm has a twofold objective: 1) allowing the model to recover finer details than standard translation models; 2) reducing the domain shift between synthetic and real data distributions in an unsupervised way. An extensive evaluation, carried out on a public benchmark of synthetic and real images under different illumination conditions, shows that SurfaceNet largely outperforms existing SVBRDF reconstruction methods, both quantitatively and qualitatively. Furthermore, SurfaceNet exhibits a remarkable ability in generating high-quality maps from real samples without any supervision at training time.

In this paper, we first propose a novel method for transferring material transformations across different scenes. Building on disentangled Neural Radiance Field (NeRF) representations, our approach learns to map Bidirectional Reflectance Distribution Functions (BRDF) from pairs of scenes observed in varying conditions, such as dry and wet. The learned transformations can then be applied to unseen scenes with similar materials, therefore effectively rendering the transformation learned with an arbitrary level of intensity. Extensive experiments on synthetic scenes and real-world objects validate the effectiveness of our approach, showing that it can learn various transformations such as wetness, painting, coating, etc. Our results highlight not only the versatility of our method but also its potential for practical applications in computer graphics. We publish our method implementation, along with our synthetic/real datasets on https://github.com/astra-vision/BRDFTransform

Combined electric power system and High-Altitude Electromagnetic Pulse (HEMP) models are being developed to determine the effect of a HEMP on the US power grid. The work relies primarily on deterministic methods; however, it is computationally untenable to evaluate the E1 HEMP response of large numbers of grid components distributed across a large interconnection. Further, the deterministic assessment of these components' failures are largely unachievable. E1 HEMP laboratory testing of the components is accomplished, but is expensive, leaving few data points to construct failure models of grid components exposed to E1 HEMP. The use of Bayesian priors, developed using the subject matter expertise, combined with the minimal test data in a Bayesian inference process, provides the basis for the development of more robust and cost-effective statistical component failure models. These can be used with minimal computational burden in a simulation environment such as sampling of Cumulative Distribution Functions (CDFs).

We propose a mass-dependent MOM scheme to renormalize UV divergence of unpolarized PDFs at one-loop order. This approach which is based on a once subtracted dispersion relation does not need any regulator. The overall counterterms are obtained from the imaginary part of large transverse momentum region in loop integrals. The mass-dependent characteristic of the scheme yields to mass-dependent splitting functions for the DGLAP evolution equations. While the flavor number is fixed at any renormalization scale, the decoupling theorem is automatically imposed by the mass-dependent splitting functions. The required symmetries are also automatically respected by our prescription.

We construct an exact analytic solution of the revised small-x helicity evolution equations, where the contributions of the quark-to-gluon and gluon-to-quark transition operators were newly included. These evolution equations are written in the large-N_c&N_f limit and are double-logarithmic, resumming powers of alpha_sln^2(1/x). Here N_c and N_f are the numbers of quark colors and flavors, while alpha_s is the strong coupling constant and x is the Bjorken-x variable. Using our solution, we obtain analytic expressions for the flavor singlet quark and gluon helicity parton distribution functions (PDFs) and for the g_1 structure function as double-inverse Laplace transforms. We also extract analytic expressions for the four DGLAP polarized anomalous dimensions Delta gamma_{qq}, Delta gamma_{qG}, Delta gamma_{Gq}, and Delta gamma_{GG}: these expressions resum powers of alpha_s/omega^2 to all orders at large-N_c&N_f (with omega the Mellin moment variable). We extract the leading small-x growth of the helicity distributions, align \Delta\Sigma(x,Q^2) \sim \Delta G(x,Q^2)\sim g_1(x,Q^2) \sim \left(1{x}\right)^{\alpha_h}, align where the intercept alpha_h satisfies an algebraic equation. We determine alpha_h numerically for various values of N_c and N_f. We further obtain the explicit asymptotic expressions for the helicity distributions, which yield numerical values for the ratio of the gluon helicity PDF to the flavor singlet quark helicity PDF in the small-x asymptotic limit (for different N_f/N_c). We find that all our predictions for polarized DGLAP anomalous dimensions are fully consistent with the existing finite-order calculations. Similar to the large-N_c case, our intercept alpha_h exhibits a very slight disagreement with the predictions made within the infrared evolution equations framework.

The lack of labeled datasets in 3D vision for surgical scenes inhibits the development of robust 3D reconstruction algorithms in the medical domain. Despite the popularity of Neural Radiance Fields and 3D Gaussian Splatting in the general computer vision community, these systems have yet to find consistent success in surgical scenes due to challenges such as non-stationary lighting and non-Lambertian surfaces. As a result, the need for labeled surgical datasets continues to grow. In this work, we introduce a differentiable rendering framework for material and lighting estimation from endoscopic images and known geometry. Compared to previous approaches that model lighting and material jointly as radiance, we explicitly disentangle these scene properties for robust and photorealistic novel view synthesis. To disambiguate the training process, we formulate domain-specific properties inherent in surgical scenes. Specifically, we model the scene lighting as a simple spotlight and material properties as a bidirectional reflectance distribution function, parameterized by a neural network. By grounding color predictions in the rendering equation, we can generate photorealistic images at arbitrary camera poses. We evaluate our method with various sequences from the Colonoscopy 3D Video Dataset and show that our method produces competitive novel view synthesis results compared with other approaches. Furthermore, we demonstrate that synthetic data can be used to develop 3D vision algorithms by finetuning a depth estimation model with our rendered outputs. Overall, we see that the depth estimation performance is on par with fine-tuning with the original real images.

The photometric redshift estimation (photo-z) has been developed over the years with various methods. In this work, we analyse four different photo-z estimators using the Dark Energy Survey Y3 BAO Sample: ANNz2, BPZ, ENF, and DNF. Unlike what is usually found in the literature, we investigate the possibility of selecting the best galaxies according to their redshift Probability Distribution Function (PDF). We selected 25,760 galaxies from four different spectroscopic surveys and cross-matched them with the photo-z sample. These galaxies served to understand the redshift bias and its 68th percentile sigma_{68}. We found that within a range of 0.79<z_p<0.85 there is the lowest sigma for all the estimators we analysed. DNF has the biggest absolute value of the bias (sigma), while ENF, ANNz2 and BPZ lose precision for a redshift range below 0.7 and higher than 0.9. If one wants to pick the best galaxies by removing the bins with the worst bias, one will find that ANNz2 is the most robust algorithm for all chosen criteria. When selecting the best PDFs, the resulting sub-samples gave BPZ with more selected objects. ANNz2 shows better precision, ENF has the worst selection of Gaussian PDFs, with very few galaxies left for an LSS study. We also showed that even though the PDFs are smooth, there are catastrophic redshift results. Lastly, DNF is the worst in precision but with sufficient galaxies for cosmological analysis. We also selected galaxies whose PDFs have only secondary peaks not bigger than 30\% of the main peak height, called Small Peaks. For these sub-samples, ANNz2 outperformed the other algorithms. We will make all catalogs publicly available through the package Pz Cats.

The local structure of V_{2}O_{3}, an archetypal strongly correlated electron system that displays a metal-insulator transition around 160 K, has been investigated via pair distribution function (PDF) analysis of neutron and x-ray total scattering data. The rhombohedral-to-monoclinic structural phase transition manifests as an abrupt change on all length scales in the observed PDF. No monoclinic distortions of the local structure are found above the transition, although coexisting regions of phase-separated rhombohedral and monoclinic symmetry are observed between 150 K and 160 K. This lack of structural fluctuations above the transition contrasts with the known presence of magnetic fluctuations in the high-temperature state, suggesting that the lattice degree of freedom plays a secondary role behind the spin degree of freedom in the transition mechanism.

Creating plausible surfaces is an essential component in achieving a high degree of realism in rendering. To relieve artists, who create these surfaces in a time-consuming, manual process, automated retrieval of the spatially-varying Bidirectional Reflectance Distribution Function (SVBRDF) from a single mobile phone image is desirable. By leveraging a deep neural network, this casual capturing method can be achieved. The trained network can estimate per pixel normal, base color, metallic and roughness parameters from the Disney BRDF. The input image is taken with a mobile phone lit by the camera flash. The network is trained to compensate for environment lighting and thus learned to reduce artifacts introduced by other light sources. These losses contain a multi-scale discriminator with an additional perceptual loss, a rendering loss using a differentiable renderer, and a parameter loss. Besides the local precision, this loss formulation generates material texture maps which are globally more consistent. The network is set up as a generator network trained in an adversarial fashion to ensure that only plausible maps are produced. The estimated parameters not only reproduce the material faithfully in rendering but capture the style of hand-authored materials due to the more global loss terms compared to previous works without requiring additional post-processing. Both the resolution and the quality is improved.

Our understanding of the generalization capabilities of neural networks (NNs) is still incomplete. Prevailing explanations are based on implicit biases of gradient descent (GD) but they cannot account for the capabilities of models from gradient-free methods nor the simplicity bias recently observed in untrained networks. This paper seeks other sources of generalization in NNs. Findings. To understand the inductive biases provided by architectures independently from GD, we examine untrained, random-weight networks. Even simple MLPs show strong inductive biases: uniform sampling in weight space yields a very biased distribution of functions in terms of complexity. But unlike common wisdom, NNs do not have an inherent "simplicity bias". This property depends on components such as ReLUs, residual connections, and layer normalizations. Alternative architectures can be built with a bias for any level of complexity. Transformers also inherit all these properties from their building blocks. Implications. We provide a fresh explanation for the success of deep learning independent from gradient-based training. It points at promising avenues for controlling the solutions implemented by trained models.

This paper introduces Diffusion Policy, a new way of generating robot behavior by representing a robot's visuomotor policy as a conditional denoising diffusion process. We benchmark Diffusion Policy across 11 different tasks from 4 different robot manipulation benchmarks and find that it consistently outperforms existing state-of-the-art robot learning methods with an average improvement of 46.9%. Diffusion Policy learns the gradient of the action-distribution score function and iteratively optimizes with respect to this gradient field during inference via a series of stochastic Langevin dynamics steps. We find that the diffusion formulation yields powerful advantages when used for robot policies, including gracefully handling multimodal action distributions, being suitable for high-dimensional action spaces, and exhibiting impressive training stability. To fully unlock the potential of diffusion models for visuomotor policy learning on physical robots, this paper presents a set of key technical contributions including the incorporation of receding horizon control, visual conditioning, and the time-series diffusion transformer. We hope this work will help motivate a new generation of policy learning techniques that are able to leverage the powerful generative modeling capabilities of diffusion models. Code, data, and training details will be publicly available.

Higher-order probabilistic programming languages allow programmers to write sophisticated models in machine learning and statistics in a succinct and structured way, but step outside the standard measure-theoretic formalization of probability theory. Programs may use both higher-order functions and continuous distributions, or even define a probability distribution on functions. But standard probability theory does not handle higher-order functions well: the category of measurable spaces is not cartesian closed. Here we introduce quasi-Borel spaces. We show that these spaces: form a new formalization of probability theory replacing measurable spaces; form a cartesian closed category and so support higher-order functions; form a well-pointed category and so support good proof principles for equational reasoning; and support continuous probability distributions. We demonstrate the use of quasi-Borel spaces for higher-order functions and probability by: showing that a well-known construction of probability theory involving random functions gains a cleaner expression; and generalizing de Finetti's theorem, that is a crucial theorem in probability theory, to quasi-Borel spaces.

Language Models (LMs) assign significant attention to the first token, even if it is not semantically important, which is known as attention sink. This phenomenon has been widely adopted in applications such as streaming/long context generation, KV cache optimization, inference acceleration, model quantization, and others. Despite its widespread use, a deep understanding of attention sink in LMs is still lacking. In this work, we first demonstrate that attention sinks exist universally in LMs with various inputs, even in small models. Furthermore, attention sink is observed to emerge during the LM pre-training, motivating us to investigate how optimization, data distribution, loss function, and model architecture in LM pre-training influence its emergence. We highlight that attention sink emerges after effective optimization on sufficient training data. The sink position is highly correlated with the loss function and data distribution. Most importantly, we find that attention sink acts more like key biases, storing extra attention scores, which could be non-informative and not contribute to the value computation. We also observe that this phenomenon (at least partially) stems from tokens' inner dependence on attention scores as a result of softmax normalization. After relaxing such dependence by replacing softmax attention with other attention operations, such as sigmoid attention without normalization, attention sinks do not emerge in LMs up to 1B parameters. The code is available at https://github.com/sail-sg/Attention-Sink.

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.

Neural network approaches for meta-learning distributions over functions have desirable properties such as increased flexibility and a reduced complexity of inference. Building on the successes of denoising diffusion models for generative modelling, we propose Neural Diffusion Processes (NDPs), a novel approach that learns to sample from a rich distribution over functions through its finite marginals. By introducing a custom attention block we are able to incorporate properties of stochastic processes, such as exchangeability, directly into the NDP's architecture. We empirically show that NDPs can capture functional distributions close to the true Bayesian posterior, demonstrating that they can successfully emulate the behaviour of Gaussian processes and surpass the performance of neural processes. NDPs enable a variety of downstream tasks, including regression, implicit hyperparameter marginalisation, non-Gaussian posterior prediction and global optimisation.

We have examined the distribution of the position angle (PA) of the Galactic center filaments with lengths L > 66'' and < 66'' as well as their length distribution as a function of PA. We find bimodal PA distributions of the filaments, long and short populations of radio filaments. Our PA study shows the evidence for a distinct population of short filaments with PA close to the Galactic plane. Mainly thermal short radio filaments (<66'') have PAs concentrated close to the Galactic plane within 60^circ < rm PA <120^circ. Remarkably, the short filament PAs are radial with respect to the Galactic center at l <0^circ, and extend in the direction toward Sgr A*. On a smaller scale, the prominent Sgr E HII complex G358.7-0.0 provides a vivid example of the nearly radial distribution of short filaments. The bimodal PA distribution suggests different origin for two distinct filament populations. We argue that alignment of the short filament population results from the ram pressure of a degree-scale outflow from Sgr A* that exceeds the internal filament pressure, and aligns them along the Galactic plane. The ram pressure is estimated to be 2times10^6, cm^{-3}, K at a distance of 300pc, requiring biconical mass outflow rate 10^{-4} \msol\, yr^{-1} with an opening angle of sim40^circ. This outflow aligns not only the magnetized filaments along the Galactic plane but also accelerates thermal material associated with embedded or partially embedded clouds. This places an estimate of sim6 Myr as the age of the outflow.

Natural data are often long-tail distributed over semantic classes. Existing recognition methods tackle this imbalanced classification by placing more emphasis on the tail data, through class re-balancing/re-weighting or ensembling over different data groups, resulting in increased tail accuracies but reduced head accuracies. We take a dynamic view of the training data and provide a principled model bias and variance analysis as the training data fluctuates: Existing long-tail classifiers invariably increase the model variance and the head-tail model bias gap remains large, due to more and larger confusion with hard negatives for the tail. We propose a new long-tailed classifier called RoutIng Diverse Experts (RIDE). It reduces the model variance with multiple experts, reduces the model bias with a distribution-aware diversity loss, reduces the computational cost with a dynamic expert routing module. RIDE outperforms the state-of-the-art by 5% to 7% on CIFAR100-LT, ImageNet-LT and iNaturalist 2018 benchmarks. It is also a universal framework that is applicable to various backbone networks, long-tailed algorithms, and training mechanisms for consistent performance gains. Our code is available at: https://github.com/frank-xwang/RIDE-LongTailRecognition.

The Bayesian treatment of neural networks dictates that a prior distribution is specified over their weight and bias parameters. This poses a challenge because modern neural networks are characterized by a large number of parameters, and the choice of these priors has an uncontrolled effect on the induced functional prior, which is the distribution of the functions obtained by sampling the parameters from their prior distribution. We argue that this is a hugely limiting aspect of Bayesian deep learning, and this work tackles this limitation in a practical and effective way. Our proposal is to reason in terms of functional priors, which are easier to elicit, and to "tune" the priors of neural network parameters in a way that they reflect such functional priors. Gaussian processes offer a rigorous framework to define prior distributions over functions, and we propose a novel and robust framework to match their prior with the functional prior of neural networks based on the minimization of their Wasserstein distance. We provide vast experimental evidence that coupling these priors with scalable Markov chain Monte Carlo sampling offers systematically large performance improvements over alternative choices of priors and state-of-the-art approximate Bayesian deep learning approaches. We consider this work a considerable step in the direction of making the long-standing challenge of carrying out a fully Bayesian treatment of neural networks, including convolutional neural networks, a concrete possibility.

Commit messages are natural language descriptions of code changes, which are important for software evolution such as code understanding and maintenance. However, previous methods are trained on the entire dataset without considering the fact that a portion of commit messages adhere to good practice (i.e., good-practice commits), while the rest do not. On the basis of our empirical study, we discover that training on good-practice commits significantly contributes to the commit message generation. Motivated by this finding, we propose a novel knowledge-aware denoising learning method called KADEL. Considering that good-practice commits constitute only a small proportion of the dataset, we align the remaining training samples with these good-practice commits. To achieve this, we propose a model that learns the commit knowledge by training on good-practice commits. This knowledge model enables supplementing more information for training samples that do not conform to good practice. However, since the supplementary information may contain noise or prediction errors, we propose a dynamic denoising training method. This method composes a distribution-aware confidence function and a dynamic distribution list, which enhances the effectiveness of the training process. Experimental results on the whole MCMD dataset demonstrate that our method overall achieves state-of-the-art performance compared with previous methods. Our source code and data are available at https://github.com/DeepSoftwareAnalytics/KADEL

The increasing population of objects in geostationary orbit has raised concerns about the potential risks posed by debris clouds resulting from fragmentation. The short-term evolution and associated hazards of debris generated by collisions in the geostationary region is investigated in this study. The initial distribution of two debris clouds is modeled using a single probability density function.The combined distribution of the evolved clouds is determined by solving boundary value problems.The risks associated with these debris clouds are evaluated by calculating the instantaneous impact rate and cumulative collision probability.The probability of collisions with millimeter-sized fragments may increase to 1% within 36 hours, while the probability of collisions with fragments 5 cm or larger is approximately 10^{-5}.These findings underscore the vulnerability of the geostationary region to space traffic accidents.

The advent of large language models (LLMs) has sparked significant interest in using natural language for preference learning. However, existing methods often suffer from high computational burdens, taxing human supervision, and lack of interpretability. To address these issues, we introduce MAPLE, a framework for large language model-guided Bayesian active preference learning. MAPLE leverages LLMs to model the distribution over preference functions, conditioning it on both natural language feedback and conventional preference learning feedback, such as pairwise trajectory rankings. MAPLE also employs active learning to systematically reduce uncertainty in this distribution and incorporates a language-conditioned active query selection mechanism to identify informative and easy-to-answer queries, thus reducing human burden. We evaluate MAPLE's sample efficiency and preference inference quality across two benchmarks, including a real-world vehicle route planning benchmark using OpenStreetMap data. Our results demonstrate that MAPLE accelerates the learning process and effectively improves humans' ability to answer queries.

In this paper we tackle the problem of generating conformers of a molecule in 3D space given its molecular graph. We parameterize these conformers as continuous functions that map elements from the molecular graph to points in 3D space. We then formulate the problem of learning to generate conformers as learning a distribution over these functions using a diffusion generative model, called Molecular Conformer Fields (MCF). Our approach is simple and scalable, and achieves state-of-the-art performance on challenging molecular conformer generation benchmarks while making no assumptions about the explicit structure of molecules (e.g. modeling torsional angles). MCF represents an advance in extending diffusion models to handle complex scientific problems in a conceptually simple, scalable and effective manner.

In the field of large language models (LLMs), Knowledge Distillation (KD) is a critical technique for transferring capabilities from teacher models to student models. However, existing KD methods face limitations and challenges in distillation of LLMs, including efficiency and insufficient measurement capabilities of traditional KL divergence. It is shown that LLMs can serve as an implicit reward function, which we define as a supplement to KL divergence. In this work, we propose Direct Preference Knowledge Distillation (DPKD) for LLMs. DPKD utilizes distribution divergence to represent the preference loss and implicit reward function. We re-formulate KD of LLMs into two stages: first optimizing and objective consisting of implicit reward and reverse KL divergence and then improving the preference probability of teacher outputs over student outputs. We conducted experiments and analysis on various datasets with LLM parameters ranging from 120M to 13B and demonstrate the broad applicability and effectiveness of our DPKD approach. Meanwhile, we prove the value and effectiveness of the introduced implicit reward and output preference in KD through experiments and theoretical analysis. The DPKD method outperforms the baseline method in both output response precision and exact match percentage. Code and data are available at https://aka.ms/dpkd.

Reinforcement learning often needs to deal with the exponential growth of states and actions when exploring optimal control in high-dimensional spaces (often known as the curse of dimensionality). In this work, we address this issue by learning the inherent structure of action-wise similar MDP to appropriately balance the performance degradation versus sample/computational complexity. In particular, we partition the action spaces into multiple groups based on the similarity in transition distribution and reward function, and build a linear decomposition model to capture the difference between the intra-group transition kernel and the intra-group rewards. Both our theoretical analysis and experiments reveal a surprising and counter-intuitive result: while a more refined grouping strategy can reduce the approximation error caused by treating actions in the same group as identical, it also leads to increased estimation error when the size of samples or the computation resources is limited. This finding highlights the grouping strategy as a new degree of freedom that can be optimized to minimize the overall performance loss. To address this issue, we formulate a general optimization problem for determining the optimal grouping strategy, which strikes a balance between performance loss and sample/computational complexity. We further propose a computationally efficient method for selecting a nearly-optimal grouping strategy, which maintains its computational complexity independent of the size of the action space.

Image deblurring task is an ill-posed one, where exists infinite feasible solutions for blurry image. Modern deep learning approaches usually discard the learning of blur kernels and directly employ end-to-end supervised learning. Popular deblurring datasets define the label as one of the feasible solutions. However, we argue that it's not reasonable to specify a label directly, especially when the label is sampled from a random distribution. Therefore, we propose to make the network learn the distribution of feasible solutions, and design based on this consideration a novel multi-head output architecture and corresponding loss function for distribution learning. Our approach enables the model to output multiple feasible solutions to approximate the target distribution. We further propose a novel parameter multiplexing method that reduces the number of parameters and computational effort while improving performance. We evaluated our approach on multiple image-deblur models, including the current state-of-the-art NAFNet. The improvement of best overall (pick the highest score among multiple heads for each validation image) PSNR outperforms the compared baselines up to 0.11~0.18dB. The improvement of the best single head (pick the best-performed head among multiple heads on validation set) PSNR outperforms the compared baselines up to 0.04~0.08dB. The codes are available at https://github.com/Liu-SD/multi-output-deblur.

Recent developments in offline reinforcement learning have uncovered the immense potential of diffusion modeling, which excels at representing heterogeneous behavior policies. However, sampling from diffusion policies is considerably slow because it necessitates tens to hundreds of iterative inference steps for one action. To address this issue, we propose to extract an efficient deterministic inference policy from critic models and pretrained diffusion behavior models, leveraging the latter to directly regularize the policy gradient with the behavior distribution's score function during optimization. Our method enjoys powerful generative capabilities of diffusion modeling while completely circumventing the computationally intensive and time-consuming diffusion sampling scheme, both during training and evaluation. Extensive results on D4RL tasks show that our method boosts action sampling speed by more than 25 times compared with various leading diffusion-based methods in locomotion tasks, while still maintaining state-of-the-art performance.

Diffusion models generate high-quality images but require dozens of forward passes. We introduce Distribution Matching Distillation (DMD), a procedure to transform a diffusion model into a one-step image generator with minimal impact on image quality. We enforce the one-step image generator match the diffusion model at distribution level, by minimizing an approximate KL divergence whose gradient can be expressed as the difference between 2 score functions, one of the target distribution and the other of the synthetic distribution being produced by our one-step generator. The score functions are parameterized as two diffusion models trained separately on each distribution. Combined with a simple regression loss matching the large-scale structure of the multi-step diffusion outputs, our method outperforms all published few-step diffusion approaches, reaching 2.62 FID on ImageNet 64x64 and 11.49 FID on zero-shot COCO-30k, comparable to Stable Diffusion but orders of magnitude faster. Utilizing FP16 inference, our model generates images at 20 FPS on modern hardware.

Sampling from diffusion models involves a slow iterative process that hinders their practical deployment, especially for interactive applications. To accelerate generation speed, recent approaches distill a multi-step diffusion model into a single-step student generator via variational score distillation, which matches the distribution of samples generated by the student to the teacher's distribution. However, these approaches use the reverse Kullback-Leibler (KL) divergence for distribution matching which is known to be mode seeking. In this paper, we generalize the distribution matching approach using a novel f-divergence minimization framework, termed f-distill, that covers different divergences with different trade-offs in terms of mode coverage and training variance. We derive the gradient of the f-divergence between the teacher and student distributions and show that it is expressed as the product of their score differences and a weighting function determined by their density ratio. This weighting function naturally emphasizes samples with higher density in the teacher distribution, when using a less mode-seeking divergence. We observe that the popular variational score distillation approach using the reverse-KL divergence is a special case within our framework. Empirically, we demonstrate that alternative f-divergences, such as forward-KL and Jensen-Shannon divergences, outperform the current best variational score distillation methods across image generation tasks. In particular, when using Jensen-Shannon divergence, f-distill achieves current state-of-the-art one-step generation performance on ImageNet64 and zero-shot text-to-image generation on MS-COCO. Project page: https://research.nvidia.com/labs/genair/f-distill

As a vital stage of automated rule checking (ARC), rule interpretation of regulatory texts requires considerable effort. However, interpreting regulatory clauses with implicit properties or complex computational logic is still challenging due to the lack of domain knowledge and limited expressibility of conventional logic representations. Thus, LLM-FuncMapper, an approach to identifying predefined functions needed to interpret various regulatory clauses based on the large language model (LLM), is proposed. First, by systematically analysis of building codes, a series of atomic functions are defined to capture shared computational logics of implicit properties and complex constraints, creating a database of common blocks for interpreting regulatory clauses. Then, a prompt template with the chain of thought is developed and further enhanced with a classification-based tuning strategy, to enable common LLMs for effective function identification. Finally, the proposed approach is validated with statistical analysis, experiments, and proof of concept. Statistical analysis reveals a long-tail distribution and high expressibility of the developed function database, with which almost 100% of computer-processible clauses can be interpreted and represented as computer-executable codes. Experiments show that LLM-FuncMapper achieve promising results in identifying relevant predefined functions for rule interpretation. Further proof of concept in automated rule interpretation also demonstrates the possibility of LLM-FuncMapper in interpreting complex regulatory clauses. To the best of our knowledge, this study is the first attempt to introduce LLM for understanding and interpreting complex regulatory clauses, which may shed light on further adoption of LLM in the construction domain.

We present a new loss function for joint disparity and uncertainty estimation in deep stereo matching. Our work is motivated by the need for precise uncertainty estimates and the observation that multi-task learning often leads to improved performance in all tasks. We show that this can be achieved by requiring the distribution of uncertainty to match the distribution of disparity errors via a KL divergence term in the network's loss function. A differentiable soft-histogramming technique is used to approximate the distributions so that they can be used in the loss. We experimentally assess the effectiveness of our approach and observe significant improvements in both disparity and uncertainty prediction on large datasets.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Unsupervised domain translation (UDT) aims to find functions that convert samples from one domain (e.g., sketches) to another domain (e.g., photos) without changing the high-level semantic meaning (also referred to as ``content''). The translation functions are often sought by probability distribution matching of the transformed source domain and target domain. CycleGAN stands as arguably the most representative approach among this line of work. However, it was noticed in the literature that CycleGAN and variants could fail to identify the desired translation functions and produce content-misaligned translations. This limitation arises due to the presence of multiple translation functions -- referred to as ``measure-preserving automorphism" (MPA) -- in the solution space of the learning criteria. Despite awareness of such identifiability issues, solutions have remained elusive. This study delves into the core identifiability inquiry and introduces an MPA elimination theory. Our analysis shows that MPA is unlikely to exist, if multiple pairs of diverse cross-domain conditional distributions are matched by the learning function. Our theory leads to a UDT learner using distribution matching over auxiliary variable-induced subsets of the domains -- other than over the entire data domains as in the classical approaches. The proposed framework is the first to rigorously establish translation identifiability under reasonable UDT settings, to our best knowledge. Experiments corroborate with our theoretical claims.

A key property of reasoning systems is the ability to make sharp decisions on their input data. For contemporary AI systems, a key carrier of sharp behaviour is the softmax function, with its capability to perform differentiable query-key lookups. It is a common belief that the predictive power of networks leveraging softmax arises from "circuits" which sharply perform certain kinds of computations consistently across many diverse inputs. However, for these circuits to be robust, they would need to generalise well to arbitrary valid inputs. In this paper, we dispel this myth: even for tasks as simple as finding the maximum key, any learned circuitry must disperse as the number of items grows at test time. We attribute this to a fundamental limitation of the softmax function to robustly approximate sharp functions, prove this phenomenon theoretically, and propose adaptive temperature as an ad-hoc technique for improving the sharpness of softmax at inference time.

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic pi-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million pi-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).

Standard neural networks struggle to generalize under distribution shifts in computer vision. Fortunately, combining multiple networks can consistently improve out-of-distribution generalization. In particular, weight averaging (WA) strategies were shown to perform best on the competitive DomainBed benchmark; they directly average the weights of multiple networks despite their nonlinearities. In this paper, we propose Diverse Weight Averaging (DiWA), a new WA strategy whose main motivation is to increase the functional diversity across averaged models. To this end, DiWA averages weights obtained from several independent training runs: indeed, models obtained from different runs are more diverse than those collected along a single run thanks to differences in hyperparameters and training procedures. We motivate the need for diversity by a new bias-variance-covariance-locality decomposition of the expected error, exploiting similarities between WA and standard functional ensembling. Moreover, this decomposition highlights that WA succeeds when the variance term dominates, which we show occurs when the marginal distribution changes at test time. Experimentally, DiWA consistently improves the state of the art on DomainBed without inference overhead.

The change in data distribution over time, also known as concept drift, poses a significant challenge to the reliability of online learning methods. Existing methods typically require model retraining or drift detection, both of which demand high computational costs and are often unsuitable for real-time applications. To address these limitations, a lightweight, fast and efficient random vector functional-link network termed Lite-RVFL is proposed, capable of adapting to concept drift without drift detection and retraining. Lite-RVFL introduces a novel objective function that assigns weights exponentially increasing to new samples, thereby emphasizing recent data and enabling timely adaptation. Theoretical analysis confirms the feasibility of this objective function for drift adaptation, and an efficient incremental update rule is derived. Experimental results on a real-world safety assessment task validate the efficiency, effectiveness in adapting to drift, and potential to capture temporal patterns of Lite-RVFL. The source code is available at https://github.com/songqiaohu/Lite-RVFL.

We design learning rate schedules that minimize regret for SGD-based online learning in the presence of a changing data distribution. We fully characterize the optimal learning rate schedule for online linear regression via a novel analysis with stochastic differential equations. For general convex loss functions, we propose new learning rate schedules that are robust to distribution shift, and we give upper and lower bounds for the regret that only differ by constants. For non-convex loss functions, we define a notion of regret based on the gradient norm of the estimated models and propose a learning schedule that minimizes an upper bound on the total expected regret. Intuitively, one expects changing loss landscapes to require more exploration, and we confirm that optimal learning rate schedules typically increase in the presence of distribution shift. Finally, we provide experiments for high-dimensional regression models and neural networks to illustrate these learning rate schedules and their cumulative regret.

Realistic virtual humans play a crucial role in numerous industries, such as metaverse, intelligent healthcare, and self-driving simulation. But creating them on a large scale with high levels of realism remains a challenge. The utilization of deep implicit function sparks a new era of image-based 3D clothed human reconstruction, enabling pixel-aligned shape recovery with fine details. Subsequently, the vast majority of works locate the surface by regressing the deterministic implicit value for each point. However, should all points be treated equally regardless of their proximity to the surface? In this paper, we propose replacing the implicit value with an adaptive uncertainty distribution, to differentiate between points based on their distance to the surface. This simple ``value to distribution'' transition yields significant improvements on nearly all the baselines. Furthermore, qualitative results demonstrate that the models trained using our uncertainty distribution loss, can capture more intricate wrinkles, and realistic limbs. Code and models are available for research purposes at https://github.com/psyai-net/D-IF_release.

Detecting out-of-distribution (OOD) inputs is a central challenge for safely deploying machine learning models in the real world. Existing solutions are mainly driven by small datasets, with low resolution and very few class labels (e.g., CIFAR). As a result, OOD detection for large-scale image classification tasks remains largely unexplored. In this paper, we bridge this critical gap by proposing a group-based OOD detection framework, along with a novel OOD scoring function termed MOS. Our key idea is to decompose the large semantic space into smaller groups with similar concepts, which allows simplifying the decision boundaries between in- vs. out-of-distribution data for effective OOD detection. Our method scales substantially better for high-dimensional class space than previous approaches. We evaluate models trained on ImageNet against four carefully curated OOD datasets, spanning diverse semantics. MOS establishes state-of-the-art performance, reducing the average FPR95 by 14.33% while achieving 6x speedup in inference compared to the previous best method.

Current benchmarks for evaluating neural code models focus on only a small subset of programming languages, excluding many popular languages such as Go or Rust. To ameliorate this issue, we present the BabelCode framework for execution-based evaluation of any benchmark in any language. BabelCode enables new investigations into the qualitative performance of models' memory, runtime, and individual test case results. Additionally, we present a new code translation dataset called Translating Python Programming Puzzles (TP3) from the Python Programming Puzzles (Schuster et al. 2021) benchmark that involves translating expert-level python functions to any language. With both BabelCode and the TP3 benchmark, we investigate if balancing the distributions of 14 languages in a training dataset improves a large language model's performance on low-resource languages. Training a model on a balanced corpus results in, on average, 12.34% higher pass@k across all tasks and languages compared to the baseline. We find that this strategy achieves 66.48% better pass@k on low-resource languages at the cost of only a 12.94% decrease to high-resource languages. In our three translation tasks, this strategy yields, on average, 30.77% better low-resource pass@k while having 19.58% worse high-resource pass@k.

Post-hoc out-of-distribution (OOD) detection has garnered intensive attention in reliable machine learning. Many efforts have been dedicated to deriving score functions based on logits, distances, or rigorous data distribution assumptions to identify low-scoring OOD samples. Nevertheless, these estimate scores may fail to accurately reflect the true data density or impose impractical constraints. To provide a unified perspective on density-based score design, we propose a novel theoretical framework grounded in Bregman divergence, which extends distribution considerations to encompass an exponential family of distributions. Leveraging the conjugation constraint revealed in our theorem, we introduce a ConjNorm method, reframing density function design as a search for the optimal norm coefficient p against the given dataset. In light of the computational challenges of normalization, we devise an unbiased and analytically tractable estimator of the partition function using the Monte Carlo-based importance sampling technique. Extensive experiments across OOD detection benchmarks empirically demonstrate that our proposed ConjNorm has established a new state-of-the-art in a variety of OOD detection setups, outperforming the current best method by up to 13.25% and 28.19% (FPR95) on CIFAR-100 and ImageNet-1K, respectively.

A growing trend for value-based reinforcement learning (RL) algorithms is to capture more information than scalar value functions in the value network. One of the most well-known methods in this branch is distributional RL, which models return distribution instead of scalar value. In another line of work, hybrid reward architectures (HRA) in RL have studied to model source-specific value functions for each source of reward, which is also shown to be beneficial in performance. To fully inherit the benefits of distributional RL and hybrid reward architectures, we introduce Multi-Dimensional Distributional DQN (MD3QN), which extends distributional RL to model the joint return distribution from multiple reward sources. As a by-product of joint distribution modeling, MD3QN can capture not only the randomness in returns for each source of reward, but also the rich reward correlation between the randomness of different sources. We prove the convergence for the joint distributional Bellman operator and build our empirical algorithm by minimizing the Maximum Mean Discrepancy between joint return distribution and its Bellman target. In experiments, our method accurately models the joint return distribution in environments with richly correlated reward functions, and outperforms previous RL methods utilizing multi-dimensional reward functions in the control setting.

Objective: fMRI and derived measures such as functional connectivity (FC) have been used to predict brain age, general fluid intelligence, psychiatric disease status, and preclinical neurodegenerative disease. However, it is not always clear that all demographic confounds, such as age, sex, and race, have been removed from fMRI data. Additionally, many fMRI datasets are restricted to authorized researchers, making dissemination of these valuable data sources challenging. Methods: We create a variational autoencoder (VAE)-based model, DemoVAE, to decorrelate fMRI features from demographics and generate high-quality synthetic fMRI data based on user-supplied demographics. We train and validate our model using two large, widely used datasets, the Philadelphia Neurodevelopmental Cohort (PNC) and Bipolar and Schizophrenia Network for Intermediate Phenotypes (BSNIP). Results: We find that DemoVAE recapitulates group differences in fMRI data while capturing the full breadth of individual variations. Significantly, we also find that most clinical and computerized battery fields that are correlated with fMRI data are not correlated with DemoVAE latents. An exception are several fields related to schizophrenia medication and symptom severity. Conclusion: Our model generates fMRI data that captures the full distribution of FC better than traditional VAE or GAN models. We also find that most prediction using fMRI data is dependent on correlation with, and prediction of, demographics. Significance: Our DemoVAE model allows for generation of high quality synthetic data conditioned on subject demographics as well as the removal of the confounding effects of demographics. We identify that FC-based prediction tasks are highly influenced by demographic confounds.

The crux of effective out-of-distribution (OOD) detection lies in acquiring a robust in-distribution (ID) representation, distinct from OOD samples. While previous methods predominantly leaned on recognition-based techniques for this purpose, they often resulted in shortcut learning, lacking comprehensive representations. In our study, we conducted a comprehensive analysis, exploring distinct pretraining tasks and employing various OOD score functions. The results highlight that the feature representations pre-trained through reconstruction yield a notable enhancement and narrow the performance gap among various score functions. This suggests that even simple score functions can rival complex ones when leveraging reconstruction-based pretext tasks. Reconstruction-based pretext tasks adapt well to various score functions. As such, it holds promising potential for further expansion. Our OOD detection framework, MOODv2, employs the masked image modeling pretext task. Without bells and whistles, MOODv2 impressively enhances 14.30% AUROC to 95.68% on ImageNet and achieves 99.98% on CIFAR-10.

We introduce LDL, a fast and robust algorithm that localizes a panorama to a 3D map using line segments. LDL focuses on the sparse structural information of lines in the scene, which is robust to illumination changes and can potentially enable efficient computation. While previous line-based localization approaches tend to sacrifice accuracy or computation time, our method effectively observes the holistic distribution of lines within panoramic images and 3D maps. Specifically, LDL matches the distribution of lines with 2D and 3D line distance functions, which are further decomposed along principal directions of lines to increase the expressiveness. The distance functions provide coarse pose estimates by comparing the distributional information, where the poses are further optimized using conventional local feature matching. As our pipeline solely leverages line geometry and local features, it does not require costly additional training of line-specific features or correspondence matching. Nevertheless, our method demonstrates robust performance on challenging scenarios including object layout changes, illumination shifts, and large-scale scenes, while exhibiting fast pose search terminating within a matter of milliseconds. We thus expect our method to serve as a practical solution for line-based localization, and complement the well-established point-based paradigm. The code for LDL is available through the following link: https://github.com/82magnolia/panoramic-localization.

Out-of-distribution (OOD) detection is an indispensable aspect of secure AI when deploying machine learning models in real-world applications. Previous paradigms either explore better scoring functions or utilize the knowledge of outliers to equip the models with the ability of OOD detection. However, few of them pay attention to the intrinsic OOD detection capability of the given model. In this work, we generally discover the existence of an intermediate stage of a model trained on in-distribution (ID) data having higher OOD detection performance than that of its final stage across different settings, and further identify one critical data-level attribution to be learning with the atypical samples. Based on such insights, we propose a novel method, Unleashing Mask, which aims to restore the OOD discriminative capabilities of the well-trained model with ID data. Our method utilizes a mask to figure out the memorized atypical samples, and then finetune the model or prune it with the introduced mask to forget them. Extensive experiments and analysis demonstrate the effectiveness of our method. The code is available at: https://github.com/tmlr-group/Unleashing-Mask.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

We consider a combinatorial multi-armed bandit problem for maximum value reward function under maximum value and index feedback. This is a new feedback structure that lies in between commonly studied semi-bandit and full-bandit feedback structures. We propose an algorithm and provide a regret bound for problem instances with stochastic arm outcomes according to arbitrary distributions with finite supports. The regret analysis rests on considering an extended set of arms, associated with values and probabilities of arm outcomes, and applying a smoothness condition. Our algorithm achieves a O((k/Delta)log(T)) distribution-dependent and a O(T) distribution-independent regret where k is the number of arms selected in each round, Delta is a distribution-dependent reward gap and T is the horizon time. Perhaps surprisingly, the regret bound is comparable to previously-known bound under more informative semi-bandit feedback. We demonstrate the effectiveness of our algorithm through experimental results.

While efficient distribution learning is no doubt behind the groundbreaking success of diffusion modeling, its theoretical guarantees are quite limited. In this paper, we provide the first rigorous analysis on approximation and generalization abilities of diffusion modeling for well-known function spaces. The highlight of this paper is that when the true density function belongs to the Besov space and the empirical score matching loss is properly minimized, the generated data distribution achieves the nearly minimax optimal estimation rates in the total variation distance and in the Wasserstein distance of order one. Furthermore, we extend our theory to demonstrate how diffusion models adapt to low-dimensional data distributions. We expect these results advance theoretical understandings of diffusion modeling and its ability to generate verisimilar outputs.

Accelerating the sampling speed of diffusion models remains a significant challenge. Recent score distillation methods distill a heavy teacher model into an one-step student generator, which is optimized by calculating the difference between the two score functions on the samples generated by the student model. However, there is a score mismatch issue in the early stage of the distillation process, because existing methods mainly focus on using the endpoint of pre-trained diffusion models as teacher models, overlooking the importance of the convergence trajectory between the student generator and the teacher model. To address this issue, we extend the score distillation process by introducing the entire convergence trajectory of teacher models and propose Distribution Backtracking Distillation (DisBack) for distilling student generators. DisBask is composed of two stages: Degradation Recording and Distribution Backtracking. Degradation Recording is designed to obtain the convergence trajectory of teacher models, which records the degradation path from the trained teacher model to the untrained initial student generator. The degradation path implicitly represents the intermediate distributions of teacher models. Then Distribution Backtracking trains a student generator to backtrack the intermediate distributions for approximating the convergence trajectory of teacher models. Extensive experiments show that DisBack achieves faster and better convergence than the existing distillation method and accomplishes comparable generation performance. Notably, DisBack is easy to implement and can be generalized to existing distillation methods to boost performance. Our code is publicly available on https://github.com/SYZhang0805/DisBack.

The field of Automatic Machine Learning (AutoML) has recently attained impressive results, including the discovery of state-of-the-art machine learning solutions, such as neural image classifiers. This is often done by applying an evolutionary search method, which samples multiple candidate solutions from a large space and evaluates the quality of each candidate through a long training process. As a result, the search tends to be slow. In this paper, we show that large efficiency gains can be obtained by employing a fast unified functional hash, especially through the functional equivalence caching technique, which we also present. The central idea is to detect by hashing when the search method produces equivalent candidates, which occurs very frequently, and this way avoid their costly re-evaluation. Our hash is "functional" in that it identifies equivalent candidates even if they were represented or coded differently, and it is "unified" in that the same algorithm can hash arbitrary representations; e.g. compute graphs, imperative code, or lambda functions. As evidence, we show dramatic improvements on multiple AutoML domains, including neural architecture search and algorithm discovery. Finally, we consider the effect of hash collisions, evaluation noise, and search distribution through empirical analysis. Altogether, we hope this paper may serve as a guide to hashing techniques in AutoML.

Procedural Content Generation (PCG) algorithms enable the automatic generation of complex and diverse artifacts. However, they don't provide high-level control over the generated content and typically require domain expertise. In contrast, text-to-3D methods allow users to specify desired characteristics in natural language, offering a high amount of flexibility and expressivity. But unlike PCG, such approaches cannot guarantee functionality, which is crucial for certain applications like game design. In this paper, we present a method for generating functional 3D artifacts from free-form text prompts in the open-world game Minecraft. Our method, DreamCraft, trains quantized Neural Radiance Fields (NeRFs) to represent artifacts that, when viewed in-game, match given text descriptions. We find that DreamCraft produces more aligned in-game artifacts than a baseline that post-processes the output of an unconstrained NeRF. Thanks to the quantized representation of the environment, functional constraints can be integrated using specialized loss terms. We show how this can be leveraged to generate 3D structures that match a target distribution or obey certain adjacency rules over the block types. DreamCraft inherits a high degree of expressivity and controllability from the NeRF, while still being able to incorporate functional constraints through domain-specific objectives.

We study the problem of imputing missing values in a dataset, which has important applications in many domains. The key to missing value imputation is to capture the data distribution with incomplete samples and impute the missing values accordingly. In this paper, by leveraging the fact that any two batches of data with missing values come from the same data distribution, we propose to impute the missing values of two batches of samples by transforming them into a latent space through deep invertible functions and matching them distributionally. To learn the transformations and impute the missing values simultaneously, a simple and well-motivated algorithm is proposed. Our algorithm has fewer hyperparameters to fine-tune and generates high-quality imputations regardless of how missing values are generated. Extensive experiments over a large number of datasets and competing benchmark algorithms show that our method achieves state-of-the-art performance.

Determining whether inputs are out-of-distribution (OOD) is an essential building block for safely deploying machine learning models in the open world. However, previous methods relying on the softmax confidence score suffer from overconfident posterior distributions for OOD data. We propose a unified framework for OOD detection that uses an energy score. We show that energy scores better distinguish in- and out-of-distribution samples than the traditional approach using the softmax scores. Unlike softmax confidence scores, energy scores are theoretically aligned with the probability density of the inputs and are less susceptible to the overconfidence issue. Within this framework, energy can be flexibly used as a scoring function for any pre-trained neural classifier as well as a trainable cost function to shape the energy surface explicitly for OOD detection. On a CIFAR-10 pre-trained WideResNet, using the energy score reduces the average FPR (at TPR 95%) by 18.03% compared to the softmax confidence score. With energy-based training, our method outperforms the state-of-the-art on common benchmarks.

In this work, we explore the mechanism of in-context learning (ICL) on out-of-distribution (OOD) tasks that were not encountered during training. To achieve this, we conduct synthetic experiments where the objective is to learn OOD mathematical functions through ICL using a GPT-2 model. We reveal that Transformers may struggle to learn OOD task functions through ICL. Specifically, ICL performance resembles implementing a function within the pretraining hypothesis space and optimizing it with gradient descent based on the in-context examples. Additionally, we investigate ICL's well-documented ability to learn unseen abstract labels in context. We demonstrate that such ability only manifests in the scenarios without distributional shifts and, therefore, may not serve as evidence of new-task-learning ability. Furthermore, we assess ICL's performance on OOD tasks when the model is pretrained on multiple tasks. Both empirical and theoretical analyses demonstrate the existence of the low-test-error preference of ICL, where it tends to implement the pretraining function that yields low test error in the testing context. We validate this through numerical experiments. This new theoretical result, combined with our empirical findings, elucidates the mechanism of ICL in addressing OOD tasks.

We revisit the likelihood ratio between a pretrained large language model (LLM) and its finetuned variant as a criterion for out-of-distribution (OOD) detection. The intuition behind such a criterion is that, the pretrained LLM has the prior knowledge about OOD data due to its large amount of training data, and once finetuned with the in-distribution data, the LLM has sufficient knowledge to distinguish their difference. Leveraging the power of LLMs, we show that, the likelihood ratio can serve as an effective OOD detection criterion. Moreover, we apply the proposed LLM-based likelihood ratio to detect OOD questions in question-answering (QA) systems, which can be used to improve the performance of specialized LLMs for general questions. Given that likelihood can be easily obtained by the loss functions within contemporary neural network frameworks, it is straightforward to implement this approach in practice. Since both the pretrained LLMs and its various finetuned models are widely available from online platforms such as Hugging Face, our proposed criterion can be effortlessly incorporated for OOD detection without the need for further training. We conduct comprehensive evaluation across on multiple settings, including far OOD, near OOD, spam detection, and QA scenarios, to demonstrate the effectiveness of the method. Code can be found at https://github.com/andiac/LLMOODratio

Out-of-distribution (OOD) detection is critical to building reliable machine learning systems in the open world. Researchers have proposed various strategies to reduce model overconfidence on OOD data. Among them, ReAct is a typical and effective technique to deal with model overconfidence, which truncates high activations to increase the gap between in-distribution and OOD. Despite its promising results, is this technique the best choice for widening the gap? To answer this question, we leverage the variational method to find the optimal operation and verify the necessity of suppressing abnormally low and high activations and amplifying intermediate activations in OOD detection, rather than focusing only on high activations like ReAct. This motivates us to propose a novel technique called ``Variational Rectified Activation (VRA)'', which simulates these suppression and amplification operations using piecewise functions. Experimental results on multiple benchmark datasets demonstrate that our method outperforms existing post-hoc strategies. Meanwhile, VRA is compatible with different scoring functions and network architectures. \textcolor[rgb]{0.93,0.0,0.47}{Our code can be found in Supplementary Material}.

What do auto-encoders learn about the underlying data generating distribution? Recent work suggests that some auto-encoder variants do a good job of capturing the local manifold structure of data. This paper clarifies some of these previous observations by showing that minimizing a particular form of regularized reconstruction error yields a reconstruction function that locally characterizes the shape of the data generating density. We show that the auto-encoder captures the score (derivative of the log-density with respect to the input). It contradicts previous interpretations of reconstruction error as an energy function. Unlike previous results, the theorems provided here are completely generic and do not depend on the parametrization of the auto-encoder: they show what the auto-encoder would tend to if given enough capacity and examples. These results are for a contractive training criterion we show to be similar to the denoising auto-encoder training criterion with small corruption noise, but with contraction applied on the whole reconstruction function rather than just encoder. Similarly to score matching, one can consider the proposed training criterion as a convenient alternative to maximum likelihood because it does not involve a partition function. Finally, we show how an approximate Metropolis-Hastings MCMC can be setup to recover samples from the estimated distribution, and this is confirmed in sampling experiments.

Various visual foundation models have distinct strengths and weaknesses, both of which can be improved through heterogeneous multi-teacher knowledge distillation without labels, termed "agglomerative models." We build upon this body of work by studying the effect of the teachers' activation statistics, particularly the impact of the loss function on the resulting student model quality. We explore a standard toolkit of statistical normalization techniques to better align the different distributions and assess their effects. Further, we examine the impact on downstream teacher-matching metrics, which motivates the use of Hadamard matrices. With these matrices, we demonstrate useful properties, showing how they can be used for isotropic standardization, where each dimension of a multivariate distribution is standardized using the same scale. We call this technique "PHI Standardization" (PHI-S) and empirically demonstrate that it produces the best student model across the suite of methods studied.

The RNA structure-function relationship has recently garnered significant attention within the deep learning community, promising to grow in importance as nucleic acid structure models advance. However, the absence of standardized and accessible benchmarks for deep learning on RNA 3D structures has impeded the development of models for RNA functional characteristics. In this work, we introduce a set of seven benchmarking datasets for RNA structure-function prediction, designed to address this gap. Our library builds on the established Python library rnaglib, and offers easy data distribution and encoding, splitters and evaluation methods, providing a convenient all-in-one framework for comparing models. Datasets are implemented in a fully modular and reproducible manner, facilitating for community contributions and customization. Finally, we provide initial baseline results for all tasks using a graph neural network. Source code: https://github.com/cgoliver/rnaglib Documentation: https://rnaglib.org

Feature shaping refers to a family of methods that exhibit state-of-the-art performance for out-of-distribution (OOD) detection. These approaches manipulate the feature representation, typically from the penultimate layer of a pre-trained deep learning model, so as to better differentiate between in-distribution (ID) and OOD samples. However, existing feature-shaping methods usually employ rules manually designed for specific model architectures and OOD datasets, which consequently limit their generalization ability. To address this gap, we first formulate an abstract optimization framework for studying feature-shaping methods. We then propose a concrete reduction of the framework with a simple piecewise constant shaping function and show that existing feature-shaping methods approximate the optimal solution to the concrete optimization problem. Further, assuming that OOD data is inaccessible, we propose a formulation that yields a closed-form solution for the piecewise constant shaping function, utilizing solely the ID data. Through extensive experiments, we show that the feature-shaping function optimized by our method improves the generalization ability of OOD detection across a large variety of datasets and model architectures.

In this study, we investigate the DIstribution Correction Estimation (DICE) methods, an important line of work in offline reinforcement learning (RL) and imitation learning (IL). DICE-based methods impose state-action-level behavior constraint, which is an ideal choice for offline learning. However, they typically perform much worse than current state-of-the-art (SOTA) methods that solely use action-level behavior constraint. After revisiting DICE-based methods, we find there exist two gradient terms when learning the value function using true-gradient update: forward gradient (taken on the current state) and backward gradient (taken on the next state). Using forward gradient bears a large similarity to many offline RL methods, and thus can be regarded as applying action-level constraint. However, directly adding the backward gradient may degenerate or cancel out its effect if these two gradients have conflicting directions. To resolve this issue, we propose a simple yet effective modification that projects the backward gradient onto the normal plane of the forward gradient, resulting in an orthogonal-gradient update, a new learning rule for DICE-based methods. We conduct thorough theoretical analyses and find that the projected backward gradient brings state-level behavior regularization, which reveals the mystery of DICE-based methods: the value learning objective does try to impose state-action-level constraint, but needs to be used in a corrected way. Through toy examples and extensive experiments on complex offline RL and IL tasks, we demonstrate that DICE-based methods using orthogonal-gradient updates (O-DICE) achieve SOTA performance and great robustness.

End-to-end reinforcement learning on images showed significant progress in the recent years. Data-based approach leverage data augmentation and domain randomization while representation learning methods use auxiliary losses to learn task-relevant features. Yet, reinforcement still struggles in visually diverse environments full of distractions and spurious noise. In this work, we tackle the problem of robust visual control at its core and present VIBR (View-Invariant Bellman Residuals), a method that combines multi-view training and invariant prediction to reduce out-of-distribution (OOD) generalization gap for RL based visuomotor control. Our model-free approach improve baselines performances without the need of additional representation learning objectives and with limited additional computational cost. We show that VIBR outperforms existing methods on complex visuo-motor control environment with high visual perturbation. Our approach achieves state-of the-art results on the Distracting Control Suite benchmark, a challenging benchmark still not solved by current methods, where we evaluate the robustness to a number of visual perturbators, as well as OOD generalization and extrapolation capabilities.

This article introduces Regression Discontinuity Design (RDD) with Distribution-Valued Outcomes (R3D), extending the standard RDD framework to settings where the outcome is a distribution rather than a scalar. Such settings arise when treatment is assigned at a higher level of aggregation than the outcome-for example, when a subsidy is allocated based on a firm-level revenue cutoff while the outcome of interest is the distribution of employee wages within the firm. Since standard RDD methods cannot accommodate such two-level randomness, I propose a novel approach based on random distributions. The target estimand is a "local average quantile treatment effect", which averages across random quantiles. To estimate this target, I introduce two related approaches: one that extends local polynomial regression to random quantiles and another based on local Fr\'echet regression, a form of functional regression. For both estimators, I establish asymptotic normality and develop uniform, debiased confidence bands together with a data-driven bandwidth selection procedure. Simulations validate these theoretical properties and show existing methods to be biased and inconsistent in this setting. I then apply the proposed methods to study the effects of gubernatorial party control on within-state income distributions in the US, using a close-election design. The results suggest a classic equality-efficiency tradeoff under Democratic governorship, driven by reductions in income at the top of the distribution.

The concept class of low-degree polynomial threshold functions (PTFs) plays a fundamental role in machine learning. In this paper, we study PAC learning of K-sparse degree-d PTFs on R^n, where any such concept depends only on K out of n attributes of the input. Our main contribution is a new algorithm that runs in time ({nd}/{epsilon})^{O(d)} and under the Gaussian marginal distribution, PAC learns the class up to error rate epsilon with O(K^{4d}{epsilon^{2d}} cdot log^{5d} n) samples even when an eta leq O(epsilon^d) fraction of them are corrupted by the nasty noise of Bshouty et al. (2002), possibly the strongest corruption model. Prior to this work, attribute-efficient robust algorithms are established only for the special case of sparse homogeneous halfspaces. Our key ingredients are: 1) a structural result that translates the attribute sparsity to a sparsity pattern of the Chow vector under the basis of Hermite polynomials, and 2) a novel attribute-efficient robust Chow vector estimation algorithm which uses exclusively a restricted Frobenius norm to either certify a good approximation or to validate a sparsity-induced degree-2d polynomial as a filter to detect corrupted samples.

Federated Learning (FL) is a machine learning paradigm that safeguards privacy by retaining client data on edge devices. However, optimizing FL in practice can be challenging due to the diverse and heterogeneous nature of the learning system. Though recent research has focused on improving the optimization of FL when distribution shifts occur among clients, ensuring global performance when multiple types of distribution shifts occur simultaneously among clients -- such as feature distribution shift, label distribution shift, and concept shift -- remain under-explored. In this paper, we identify the learning challenges posed by the simultaneous occurrence of diverse distribution shifts and propose a clustering principle to overcome these challenges. Through our research, we find that existing methods fail to address the clustering principle. Therefore, we propose a novel clustering algorithm framework, dubbed as FedRC, which adheres to our proposed clustering principle by incorporating a bi-level optimization problem and a novel objective function. Extensive experiments demonstrate that FedRC significantly outperforms other SOTA cluster-based FL methods. Our code is available at https://github.com/LINs-lab/FedRC.

While previous distribution shift detection approaches can identify if a shift has occurred, these approaches cannot localize which specific features have caused a distribution shift -- a critical step in diagnosing or fixing any underlying issue. For example, in military sensor networks, users will want to detect when one or more of the sensors has been compromised, and critically, they will want to know which specific sensors might be compromised. Thus, we first define a formalization of this problem as multiple conditional distribution hypothesis tests and propose both non-parametric and parametric statistical tests. For both efficiency and flexibility, we then propose to use a test statistic based on the density model score function (i.e. gradient with respect to the input) -- which can easily compute test statistics for all dimensions in a single forward and backward pass. Any density model could be used for computing the necessary statistics including deep density models such as normalizing flows or autoregressive models. We additionally develop methods for identifying when and where a shift occurs in multivariate time-series data and show results for multiple scenarios using realistic attack models on both simulated and real world data.

This work addresses image restoration tasks through the lens of inverse problems using unpaired datasets. In contrast to traditional approaches -- which typically assume full knowledge of the forward model or access to paired degraded and ground-truth images -- the proposed method operates under minimal assumptions and relies only on small, unpaired datasets. This makes it particularly well-suited for real-world scenarios, where the forward model is often unknown or misspecified, and collecting paired data is costly or infeasible. The method leverages conditional flow matching to model the distribution of degraded observations, while simultaneously learning the forward model via a distribution-matching loss that arises naturally from the framework. Empirically, it outperforms both single-image blind and unsupervised approaches on deblurring and non-uniform point spread function (PSF) calibration tasks. It also matches state-of-the-art performance on blind super-resolution. We also showcase the effectiveness of our method with a proof of concept for lens calibration: a real-world application traditionally requiring time-consuming experiments and specialized equipment. In contrast, our approach achieves this with minimal data acquisition effort.

Post-training quantization (PTQ) has emerged as a widely adopted technique for compressing and accelerating Large Language Models (LLMs). The major challenge in LLM quantization is that uneven and heavy-tailed data distributions can expand the quantization range, thereby reducing bit precision for most values. Recent methods attempt to eliminate outliers and balance inter-channel differences by employing linear transformations; however, they remain heuristic and are often overlook optimizing the data distribution across the entire quantization space.In this paper, we introduce Quantization Space Utilization Rate (QSUR), a novel metric that effectively assesses the quantizability of transformed data by measuring the space utilization of the data in the quantization space. We complement QSUR with mathematical derivations that examine the effects and limitations of various transformations, guiding our development of Orthogonal and Scaling Transformation-based Quantization (OSTQuant). OSQuant employs a learnable equivalent transformation, consisting of an orthogonal transformation and a scaling transformation, to optimize the distributions of weights and activations across the entire quantization space. Futhermore, we propose the KL-Top loss function, designed to mitigate noise during optimization while retaining richer semantic information within the limited calibration data imposed by PTQ. OSTQuant outperforms existing work on various LLMs and benchmarks. In the W4-only setting, it retains 99.5\% of the floating-point accuracy. In the more challenging W4A4KV4 configuration, OSTQuant reduces the performance gap by 32\% on the LLaMA-3-8B model compared to state-of-the-art methods. https://github.com/BrotherHappy/OSTQuant{https://github.com/BrotherHappy/OSTQuant}.

In the field of object detection, domain generalisation (DG) aims to ensure robust performance across diverse and unseen target domains by learning the robust domain-invariant features corresponding to the objects of interest across multiple source domains. While there are many approaches established for performing DG for the task of classification, there has been a very little focus on object detection. In this paper, we propose a domain penalisation (DP) framework for the task of object detection, where the data is assumed to be sampled from multiple source domains and tested on completely unseen test domains. We assign penalisation weights to each domain, with the values updated based on the detection networks performance on the respective source domains. By prioritising the domains that needs more attention, our approach effectively balances the training process. We evaluate our solution on the GWHD 2021 dataset, a component of the WiLDS benchmark and we compare against ERM and GroupDRO as these are primarily loss function based. Our extensive experimental results reveals that the proposed approach improves the accuracy by 0.3 percent and 0.5 percent on validation and test out-of-distribution (OOD) sets, respectively for FasterRCNN. We also compare the performance of our approach on FCOS detector and show that our approach improves the baseline OOD performance over the existing approaches by 1.3 percent and 1.4 percent on validation and test sets, respectively. This study underscores the potential of performance based domain penalisation in enhancing the generalisation ability of object detection models across diverse environments.

Diffusion models achieve state-of-the-art performance in various generation tasks. However, their theoretical foundations fall far behind. This paper studies score approximation, estimation, and distribution recovery of diffusion models, when data are supported on an unknown low-dimensional linear subspace. Our result provides sample complexity bounds for distribution estimation using diffusion models. We show that with a properly chosen neural network architecture, the score function can be both accurately approximated and efficiently estimated. Furthermore, the generated distribution based on the estimated score function captures the data geometric structures and converges to a close vicinity of the data distribution. The convergence rate depends on the subspace dimension, indicating that diffusion models can circumvent the curse of data ambient dimensionality.

Time Series Forecasting has been an active area of research due to its many applications ranging from network usage prediction, resource allocation, anomaly detection, and predictive maintenance. Numerous publications published in the last five years have proposed diverse sets of objective loss functions to address cases such as biased data, long-term forecasting, multicollinear features, etc. In this paper, we have summarized 14 well-known regression loss functions commonly used for time series forecasting and listed out the circumstances where their application can aid in faster and better model convergence. We have also demonstrated how certain categories of loss functions perform well across all data sets and can be considered as a baseline objective function in circumstances where the distribution of the data is unknown. Our code is available at GitHub: https://github.com/aryan-jadon/Regression-Loss-Functions-in-Time-Series-Forecasting-Tensorflow.

We expect the generalization error to improve with more samples from a similar task, and to deteriorate with more samples from an out-of-distribution (OOD) task. In this work, we show a counter-intuitive phenomenon: the generalization error of a task can be a non-monotonic function of the number of OOD samples. As the number of OOD samples increases, the generalization error on the target task improves before deteriorating beyond a threshold. In other words, there is value in training on small amounts of OOD data. We use Fisher's Linear Discriminant on synthetic datasets and deep networks on computer vision benchmarks such as MNIST, CIFAR-10, CINIC-10, PACS and DomainNet to demonstrate and analyze this phenomenon. In the idealistic setting where we know which samples are OOD, we show that these non-monotonic trends can be exploited using an appropriately weighted objective of the target and OOD empirical risk. While its practical utility is limited, this does suggest that if we can detect OOD samples, then there may be ways to benefit from them. When we do not know which samples are OOD, we show how a number of go-to strategies such as data-augmentation, hyper-parameter optimization, and pre-training are not enough to ensure that the target generalization error does not deteriorate with the number of OOD samples in the dataset.

State of the art Symbolic Regression (SR) methods currently build specialized models, while the application of Large Language Models (LLMs) remains largely unexplored. In this work, we introduce the first comprehensive framework that utilizes LLMs for the task of SR. We propose In-Context Symbolic Regression (ICSR), an SR method which iteratively refines a functional form with an LLM and determines its coefficients with an external optimizer. ICSR leverages LLMs' strong mathematical prior both to propose an initial set of possible functions given the observations and to refine them based on their errors. Our findings reveal that LLMs are able to successfully find symbolic equations that fit the given data, matching or outperforming the overall performance of the best SR baselines on four popular benchmarks, while yielding simpler equations with better out of distribution generalization.

We address the problem of finite-horizon control of a discrete-time linear system, where the initial state distribution follows a Gaussian mixture model, the terminal state must follow a specified Gaussian distribution, and the state and control inputs must obey chance constraints. We show that, throughout the time horizon, the state and control distributions are fully characterized by Gaussian mixtures. We then formulate the cost, distributional terminal constraint, and affine/2-norm chance constraints on the state and control, as convex functions of the decision variables. This is leveraged to formulate the chance-constrained path planning problem as a single convex optimization problem. A numerical example demonstrates the effectiveness of the proposed method.

Out-of-distribution (OOD) detection aims to detect testing samples far away from the in-distribution (ID) training data, which is crucial for the safe deployment of machine learning models in the real world. Distance-based OOD detection methods have emerged with enhanced deep representation learning. They identify unseen OOD samples by measuring their distances from ID class centroids or prototypes. However, existing approaches learn the representation relying on oversimplified data assumptions, e.g, modeling ID data of each class with one centroid class prototype or using loss functions not designed for OOD detection, which overlook the natural diversities within the data. Naively enforcing data samples of each class to be compact around only one prototype leads to inadequate modeling of realistic data and limited performance. To tackle these issues, we propose PrototypicAl Learning with a Mixture of prototypes (PALM) which models each class with multiple prototypes to capture the sample diversities, and learns more faithful and compact samples embeddings to enhance OOD detection. Our method automatically identifies and dynamically updates prototypes, assigning each sample to a subset of prototypes via reciprocal neighbor soft assignment weights. PALM optimizes a maximum likelihood estimation (MLE) loss to encourage the sample embeddings to be compact around the associated prototypes, as well as a contrastive loss on all prototypes to enhance intra-class compactness and inter-class discrimination at the prototype level. Moreover, the automatic estimation of prototypes enables our approach to be extended to the challenging OOD detection task with unlabelled ID data. Extensive experiments demonstrate the superiority of PALM, achieving state-of-the-art average AUROC performance of 93.82 on the challenging CIFAR-100 benchmark. Code is available at https://github.com/jeff024/PALM.

Modern machine learning algorithms, especially deep learning based techniques, typically involve careful hyperparameter tuning to achieve the best performance. Despite the surge of intense interest in practical techniques like Bayesian optimization and random search based approaches to automating this laborious and compute intensive task, the fundamental learning theoretic complexity of tuning hyperparameters for deep neural networks is poorly understood. Inspired by this glaring gap, we initiate the formal study of hyperparameter tuning complexity in deep learning through a recently introduced data driven setting. We assume that we have a series of deep learning tasks, and we have to tune hyperparameters to do well on average over the distribution of tasks. A major difficulty is that the utility function as a function of the hyperparameter is very volatile and furthermore, it is given implicitly by an optimization problem over the model parameters. To tackle this challenge, we introduce a new technique to characterize the discontinuities and oscillations of the utility function on any fixed problem instance as we vary the hyperparameter; our analysis relies on subtle concepts including tools from differential/algebraic geometry and constrained optimization. This can be used to show that the learning theoretic complexity of the corresponding family of utility functions is bounded. We instantiate our results and provide sample complexity bounds for concrete applications tuning a hyperparameter that interpolates neural activation functions and setting the kernel parameter in graph neural networks.

Large language models (LLM) have recently shown the extraordinary ability to perform unseen tasks based on few-shot examples provided as text, also known as in-context learning (ICL). While recent works have attempted to understand the mechanisms driving ICL, few have explored training strategies that incentivize these models to generalize to multiple tasks. Multi-task learning (MTL) for generalist models is a promising direction that offers transfer learning potential, enabling large parameterized models to be trained from simpler, related tasks. In this work, we investigate the combination of MTL with ICL to build models that efficiently learn tasks while being robust to out-of-distribution examples. We propose several effective curriculum learning strategies that allow ICL models to achieve higher data efficiency and more stable convergence. Our experiments reveal that ICL models can effectively learn difficult tasks by training on progressively harder tasks while mixing in prior tasks, denoted as mixed curriculum in this work. Our code and models are available at https://github.com/harmonbhasin/curriculum_learning_icl .

We propose Hyper-Dimensional Function Encoding (HDFE). Given samples of a continuous object (e.g. a function), HDFE produces an explicit vector representation of the given object, invariant to the sample distribution and density. Sample distribution and density invariance enables HDFE to consistently encode continuous objects regardless of their sampling, and therefore allows neural networks to receive continuous objects as inputs for machine learning tasks, such as classification and regression. Besides, HDFE does not require any training and is proved to map the object into an organized embedding space, which facilitates the training of the downstream tasks. In addition, the encoding is decodable, which enables neural networks to regress continuous objects by regressing their encodings. Therefore, HDFE serves as an interface for processing continuous objects. We apply HDFE to function-to-function mapping, where vanilla HDFE achieves competitive performance as the state-of-the-art algorithm. We apply HDFE to point cloud surface normal estimation, where a simple replacement from PointNet to HDFE leads to immediate 12% and 15% error reductions in two benchmarks. In addition, by integrating HDFE into the PointNet-based SOTA network, we improve the SOTA baseline by 2.5% and 1.7% in the same benchmarks.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

We develop a method for generating causal post-hoc explanations of black-box classifiers based on a learned low-dimensional representation of the data. The explanation is causal in the sense that changing learned latent factors produces a change in the classifier output statistics. To construct these explanations, we design a learning framework that leverages a generative model and information-theoretic measures of causal influence. Our objective function encourages both the generative model to faithfully represent the data distribution and the latent factors to have a large causal influence on the classifier output. Our method learns both global and local explanations, is compatible with any classifier that admits class probabilities and a gradient, and does not require labeled attributes or knowledge of causal structure. Using carefully controlled test cases, we provide intuition that illuminates the function of our objective. We then demonstrate the practical utility of our method on image recognition tasks.

Photorealistic frontal view synthesis from a single face image has a wide range of applications in the field of face recognition. Although data-driven deep learning methods have been proposed to address this problem by seeking solutions from ample face data, this problem is still challenging because it is intrinsically ill-posed. This paper proposes a Two-Pathway Generative Adversarial Network (TP-GAN) for photorealistic frontal view synthesis by simultaneously perceiving global structures and local details. Four landmark located patch networks are proposed to attend to local textures in addition to the commonly used global encoder-decoder network. Except for the novel architecture, we make this ill-posed problem well constrained by introducing a combination of adversarial loss, symmetry loss and identity preserving loss. The combined loss function leverages both frontal face distribution and pre-trained discriminative deep face models to guide an identity preserving inference of frontal views from profiles. Different from previous deep learning methods that mainly rely on intermediate features for recognition, our method directly leverages the synthesized identity preserving image for downstream tasks like face recognition and attribution estimation. Experimental results demonstrate that our method not only presents compelling perceptual results but also outperforms state-of-the-art results on large pose face recognition.

When trying to solve a computational problem, we are often faced with a choice between algorithms that are guaranteed to return the right answer but differ in their runtime distributions (e.g., SAT solvers, sorting algorithms). This paper aims to lay theoretical foundations for such choices by formalizing preferences over runtime distributions. It might seem that we should simply prefer the algorithm that minimizes expected runtime. However, such preferences would be driven by exactly how slow our algorithm is on bad inputs, whereas in practice we are typically willing to cut off occasional, sufficiently long runs before they finish. We propose a principled alternative, taking a utility-theoretic approach to characterize the scoring functions that describe preferences over algorithms. These functions depend on the way our value for solving our problem decreases with time and on the distribution from which captimes are drawn. We describe examples of realistic utility functions and show how to leverage a maximum-entropy approach for modeling underspecified captime distributions. Finally, we show how to efficiently estimate an algorithm's expected utility from runtime samples.

The activation function plays a crucial role in model optimisation, yet the optimal choice remains unclear. For example, the Sigmoid activation is the de-facto activation in balanced classification tasks, however, in imbalanced classification, it proves inappropriate due to bias towards frequent classes. In this work, we delve deeper in this phenomenon by performing a comprehensive statistical analysis in the classification and intermediate layers of both balanced and imbalanced networks and we empirically show that aligning the activation function with the data distribution, enhances the performance in both balanced and imbalanced tasks. To this end, we propose the Adaptive Parametric Activation (APA) function, a novel and versatile activation function that unifies most common activation functions under a single formula. APA can be applied in both intermediate layers and attention layers, significantly outperforming the state-of-the-art on several imbalanced benchmarks such as ImageNet-LT, iNaturalist2018, Places-LT, CIFAR100-LT and LVIS and balanced benchmarks such as ImageNet1K, COCO and V3DET. The code is available at https://github.com/kostas1515/AGLU.

Learning unnormalized statistical models (e.g., energy-based models) is computationally challenging due to the complexity of handling the partition function. To eschew this complexity, noise-contrastive estimation~(NCE) has been proposed by formulating the objective as the logistic loss of the real data and the artificial noise. However, as found in previous works, NCE may perform poorly in many tasks due to its flat loss landscape and slow convergence. In this paper, we study it a direct approach for optimizing the negative log-likelihood of unnormalized models from the perspective of compositional optimization. To tackle the partition function, a noise distribution is introduced such that the log partition function can be written as a compositional function whose inner function can be estimated with stochastic samples. Hence, the objective can be optimized by stochastic compositional optimization algorithms. Despite being a simple method, we demonstrate that it is more favorable than NCE by (1) establishing a fast convergence rate and quantifying its dependence on the noise distribution through the variance of stochastic estimators; (2) developing better results for one-dimensional Gaussian mean estimation by showing our objective has a much favorable loss landscape and hence our method enjoys faster convergence; (3) demonstrating better performance on multiple applications, including density estimation, out-of-distribution detection, and real image generation.

We present a scalable and effective exploration strategy based on Thompson sampling for reinforcement learning (RL). One of the key shortcomings of existing Thompson sampling algorithms is the need to perform a Gaussian approximation of the posterior distribution, which is not a good surrogate in most practical settings. We instead directly sample the Q function from its posterior distribution, by using Langevin Monte Carlo, an efficient type of Markov Chain Monte Carlo (MCMC) method. Our method only needs to perform noisy gradient descent updates to learn the exact posterior distribution of the Q function, which makes our approach easy to deploy in deep RL. We provide a rigorous theoretical analysis for the proposed method and demonstrate that, in the linear Markov decision process (linear MDP) setting, it has a regret bound of O(d^{3/2}H^{3/2}T), where d is the dimension of the feature mapping, H is the planning horizon, and T is the total number of steps. We apply this approach to deep RL, by using Adam optimizer to perform gradient updates. Our approach achieves better or similar results compared with state-of-the-art deep RL algorithms on several challenging exploration tasks from the Atari57 suite.

Aligning language models with preferences can be posed as approximating a target distribution representing some desired behavior. Existing approaches differ both in the functional form of the target distribution and the algorithm used to approximate it. For instance, Reinforcement Learning from Human Feedback (RLHF) corresponds to minimizing a reverse KL from an implicit target distribution arising from a KL penalty in the objective. On the other hand, Generative Distributional Control (GDC) has an explicit target distribution and minimizes a forward KL from it using the Distributional Policy Gradient (DPG) algorithm. In this paper, we propose a new approach, f-DPG, which allows the use of any f-divergence to approximate any target distribution that can be evaluated. f-DPG unifies both frameworks (RLHF, GDC) and the approximation methods (DPG, RL with KL penalties). We show the practical benefits of various choices of divergence objectives and demonstrate that there is no universally optimal objective but that different divergences present different alignment and diversity trade-offs. We show that Jensen-Shannon divergence strikes a good balance between these objectives, and frequently outperforms forward KL divergence by a wide margin, leading to significant improvements over prior work. These distinguishing characteristics between divergences persist as the model size increases, highlighting the importance of selecting appropriate divergence objectives.

Despite the remarkable advances in language modeling, current mainstream decoding methods still struggle to generate texts that align with human texts across different aspects. In particular, sampling-based methods produce less-repetitive texts which are often disjunctive in discourse, while search-based methods maintain topic coherence at the cost of increased repetition. Overall, these methods fall short in achieving holistic alignment across a broad range of aspects. In this work, we frame decoding from a language model as an optimization problem with the goal of strictly matching the expected performance with human texts measured by multiple metrics of desired aspects simultaneously. The resulting decoding distribution enjoys an analytical solution that scales the input language model distribution via a sequence-level energy function defined by these metrics. And most importantly, we prove that this induced distribution is guaranteed to improve the perplexity on human texts, which suggests a better approximation to the underlying distribution of human texts. To facilitate tractable sampling from this globally normalized distribution, we adopt the Sampling-Importance-Resampling technique. Experiments on various domains and model scales demonstrate the superiority of our method in metrics alignment with human texts and human evaluation over strong baselines.

Recent advancements in Large Language Models (LLMs) have drawn increasing attention since the learned embeddings pretrained on large-scale datasets have shown powerful ability in various downstream applications. However, whether the learned knowledge by LLMs can be transferred to clinical cardiology remains unknown. In this work, we aim to bridge this gap by transferring the knowledge of LLMs to clinical Electrocardiography (ECG). We propose an approach for cardiovascular disease diagnosis and automatic ECG diagnosis report generation. We also introduce an additional loss function by Optimal Transport (OT) to align the distribution between ECG and language embedding. The learned embeddings are evaluated on two downstream tasks: (1) automatic ECG diagnosis report generation, and (2) zero-shot cardiovascular disease detection. Our approach is able to generate high-quality cardiac diagnosis reports and also achieves competitive zero-shot classification performance even compared with supervised baselines, which proves the feasibility of transferring knowledge from LLMs to the cardiac domain.

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved, noisy, or dynamic, the problem of inferring graph structure from data becomes relevant. In this paper, we postulate a graph convolutional relationship between the observed and latent graphs, and formulate the graph learning task as a network inverse (deconvolution) problem. In lieu of eigendecomposition-based spectral methods or iterative optimization solutions, we unroll and truncate proximal gradient iterations to arrive at a parameterized neural network architecture that we call a Graph Deconvolution Network (GDN). GDNs can learn a distribution of graphs in a supervised fashion, perform link prediction or edge-weight regression tasks by adapting the loss function, and they are inherently inductive. We corroborate GDN's superior graph recovery performance and its generalization to larger graphs using synthetic data in supervised settings. Furthermore, we demonstrate the robustness and representation power of GDNs on real world neuroimaging and social network datasets.

Training large language models to acquire specific skills remains a challenging endeavor. Conventional training approaches often struggle with data distribution imbalances and inadequacies in objective functions that do not align well with task-specific performance. To address these challenges, we introduce CycleQD, a novel approach that leverages the Quality Diversity framework through a cyclic adaptation of the algorithm, along with a model merging based crossover and an SVD-based mutation. In CycleQD, each task's performance metric is alternated as the quality measure while the others serve as the behavioral characteristics. This cyclic focus on individual tasks allows for concentrated effort on one task at a time, eliminating the need for data ratio tuning and simplifying the design of the objective function. Empirical results from AgentBench indicate that applying CycleQD to LLAMA3-8B-INSTRUCT based models not only enables them to surpass traditional fine-tuning methods in coding, operating systems, and database tasks, but also achieves performance on par with GPT-3.5-TURBO, which potentially contains much more parameters, across these domains. Crucially, this enhanced performance is achieved while retaining robust language capabilities, as evidenced by its performance on widely adopted language benchmark tasks. We highlight the key design choices in CycleQD, detailing how these contribute to its effectiveness. Furthermore, our method is general and can be applied to image segmentation models, highlighting its applicability across different domains.

We present Style Matching Score (SMS), a novel optimization method for image stylization with diffusion models. Balancing effective style transfer with content preservation is a long-standing challenge. Unlike existing efforts, our method reframes image stylization as a style distribution matching problem. The target style distribution is estimated from off-the-shelf style-dependent LoRAs via carefully designed score functions. To preserve content information adaptively, we propose Progressive Spectrum Regularization, which operates in the frequency domain to guide stylization progressively from low-frequency layouts to high-frequency details. In addition, we devise a Semantic-Aware Gradient Refinement technique that leverages relevance maps derived from diffusion semantic priors to selectively stylize semantically important regions. The proposed optimization formulation extends stylization from pixel space to parameter space, readily applicable to lightweight feedforward generators for efficient one-step stylization. SMS effectively balances style alignment and content preservation, outperforming state-of-the-art approaches, verified by extensive experiments.

We address the neural network robustness problem by adding Similarity (i.e., correctly predicted depth-matches into training)-awareness and Distance-to-training-distribution-awareness to the existing output Magnitude (i.e., decision-boundary)-awareness of the softmax function. The resulting SDM activation function provides strong signals of the relative epistemic (reducible) predictive uncertainty. We use this novel behavior to further address the complementary HCI problem of mapping the output to human-interpretable summary statistics over relevant partitions of a held-out calibration set. Estimates of prediction-conditional uncertainty are obtained via a parsimonious learned transform over the class-conditional empirical CDFs of the output of a final-layer SDM activation function. For decision-making and as an intrinsic model check, estimates of class-conditional accuracy are obtained by further partitioning the high-probability regions of this calibrated output into class-conditional, region-specific CDFs. The uncertainty estimates from SDM calibration are remarkably robust to test-time distribution shifts and out-of-distribution inputs; incorporate awareness of the effective sample size; provide estimates of uncertainty from the learning and data splitting processes; and are well-suited for selective classification and conditional branching for additional test-time compute based on the predictive uncertainty, as for selective LLM generation, routing, and composition over multiple models and retrieval. Finally, we construct SDM networks, LLMs with uncertainty-aware verification and interpretability-by-exemplar as intrinsic properties. We provide open-source software implementing these results.

The modern paradigm in machine learning involves pre-training on diverse data, followed by task-specific fine-tuning. In reinforcement learning (RL), this translates to learning via offline RL on a diverse historical dataset, followed by rapid online RL fine-tuning using interaction data. Most RL fine-tuning methods require continued training on offline data for stability and performance. However, this is undesirable because training on diverse offline data is slow and expensive for large datasets, and in principle, also limit the performance improvement possible because of constraints or pessimism on offline data. In this paper, we show that retaining offline data is unnecessary as long as we use a properly-designed online RL approach for fine-tuning offline RL initializations. To build this approach, we start by analyzing the role of retaining offline data in online fine-tuning. We find that continued training on offline data is mostly useful for preventing a sudden divergence in the value function at the onset of fine-tuning, caused by a distribution mismatch between the offline data and online rollouts. This divergence typically results in unlearning and forgetting the benefits of offline pre-training. Our approach, Warm-start RL (WSRL), mitigates the catastrophic forgetting of pre-trained initializations using a very simple idea. WSRL employs a warmup phase that seeds the online RL run with a very small number of rollouts from the pre-trained policy to do fast online RL. The data collected during warmup helps ``recalibrate'' the offline Q-function to the online distribution, allowing us to completely discard offline data without destabilizing the online RL fine-tuning. We show that WSRL is able to fine-tune without retaining any offline data, and is able to learn faster and attains higher performance than existing algorithms irrespective of whether they retain offline data or not.

Recently, efficient fine-tuning of large-scale pre-trained models has attracted increasing research interests, where linear probing (LP) as a fundamental module is involved in exploiting the final representations for task-dependent classification. However, most of the existing methods focus on how to effectively introduce a few of learnable parameters, and little work pays attention to the commonly used LP module. In this paper, we propose a novel Moment Probing (MP) method to further explore the potential of LP. Distinguished from LP which builds a linear classification head based on the mean of final features (e.g., word tokens for ViT) or classification tokens, our MP performs a linear classifier on feature distribution, which provides the stronger representation ability by exploiting richer statistical information inherent in features. Specifically, we represent feature distribution by its characteristic function, which is efficiently approximated by using first- and second-order moments of features. Furthermore, we propose a multi-head convolutional cross-covariance (MHC^3) to compute second-order moments in an efficient and effective manner. By considering that MP could affect feature learning, we introduce a partially shared module to learn two recalibrating parameters (PSRP) for backbones based on MP, namely MP_{+}. Extensive experiments on ten benchmarks using various models show that our MP significantly outperforms LP and is competitive with counterparts at less training cost, while our MP_{+} achieves state-of-the-art performance.

We present Distributional RewArds for Generative OptimizatioN (DRAGON), a versatile framework for fine-tuning media generation models towards a desired outcome. Compared with traditional reinforcement learning with human feedback (RLHF) or pairwise preference approaches such as direct preference optimization (DPO), DRAGON is more flexible. It can optimize reward functions that evaluate either individual examples or distributions of them, making it compatible with a broad spectrum of instance-wise, instance-to-distribution, and distribution-to-distribution rewards. Leveraging this versatility, we construct novel reward functions by selecting an encoder and a set of reference examples to create an exemplar distribution. When cross-modality encoders such as CLAP are used, the reference examples may be of a different modality (e.g., text versus audio). Then, DRAGON gathers online and on-policy generations, scores them to construct a positive demonstration set and a negative set, and leverages the contrast between the two sets to maximize the reward. For evaluation, we fine-tune an audio-domain text-to-music diffusion model with 20 different reward functions, including a custom music aesthetics model, CLAP score, Vendi diversity, and Frechet audio distance (FAD). We further compare instance-wise (per-song) and full-dataset FAD settings while ablating multiple FAD encoders and reference sets. Over all 20 target rewards, DRAGON achieves an 81.45% average win rate. Moreover, reward functions based on exemplar sets indeed enhance generations and are comparable to model-based rewards. With an appropriate exemplar set, DRAGON achieves a 60.95% human-voted music quality win rate without training on human preference annotations. As such, DRAGON exhibits a new approach to designing and optimizing reward functions for improving human-perceived quality. Sound examples at https://ml-dragon.github.io/web.

We propose a new framework for estimating generative models via an adversarial process, in which we simultaneously train two models: a generative model G that captures the data distribution, and a discriminative model D that estimates the probability that a sample came from the training data rather than G. The training procedure for G is to maximize the probability of D making a mistake. This framework corresponds to a minimax two-player game. In the space of arbitrary functions G and D, a unique solution exists, with G recovering the training data distribution and D equal to 1/2 everywhere. In the case where G and D are defined by multilayer perceptrons, the entire system can be trained with backpropagation. There is no need for any Markov chains or unrolled approximate inference networks during either training or generation of samples. Experiments demonstrate the potential of the framework through qualitative and quantitative evaluation of the generated samples.

The growth of the Machine-Learning-As-A-Service (MLaaS) market has highlighted clients' data privacy and security issues. Private inference (PI) techniques using cryptographic primitives offer a solution but often have high computation and communication costs, particularly with non-linear operators like ReLU. Many attempts to reduce ReLU operations exist, but they may need heuristic threshold selection or cause substantial accuracy loss. This work introduces AutoReP, a gradient-based approach to lessen non-linear operators and alleviate these issues. It automates the selection of ReLU and polynomial functions to speed up PI applications and introduces distribution-aware polynomial approximation (DaPa) to maintain model expressivity while accurately approximating ReLUs. Our experimental results demonstrate significant accuracy improvements of 6.12% (94.31%, 12.9K ReLU budget, CIFAR-10), 8.39% (74.92%, 12.9K ReLU budget, CIFAR-100), and 9.45% (63.69%, 55K ReLU budget, Tiny-ImageNet) over current state-of-the-art methods, e.g., SNL. Morever, AutoReP is applied to EfficientNet-B2 on ImageNet dataset, and achieved 75.55% accuracy with 176.1 times ReLU budget reduction.

Learning from changing tasks and sequential experience without forgetting the obtained knowledge is a challenging problem for artificial neural networks. In this work, we focus on two challenging problems in the paradigm of Continual Learning (CL) without involving any old data: (i) the accumulation of catastrophic forgetting caused by the gradually fading knowledge space from which the model learns the previous knowledge; (ii) the uncontrolled tug-of-war dynamics to balance the stability and plasticity during the learning of new tasks. In order to tackle these problems, we present Progressive Learning without Forgetting (PLwF) and a credit assignment regime in the optimizer. PLwF densely introduces model functions from previous tasks to construct a knowledge space such that it contains the most reliable knowledge on each task and the distribution information of different tasks, while credit assignment controls the tug-of-war dynamics by removing gradient conflict through projection. Extensive ablative experiments demonstrate the effectiveness of PLwF and credit assignment. In comparison with other CL methods, we report notably better results even without relying on any raw data.

Graph neural networks (GNNs) are one of the most popular approaches to using deep learning on graph-structured data, and they have shown state-of-the-art performances on a variety of tasks. However, according to a recent study, a careful choice of pooling functions, which are used for the aggregation and readout operations in GNNs, is crucial for enabling GNNs to extrapolate. Without proper choices of pooling functions, which varies across tasks, GNNs completely fail to generalize to out-of-distribution data, while the number of possible choices grows exponentially with the number of layers. In this paper, we present GNP, a L^p norm-like pooling function that is trainable end-to-end for any given task. Notably, GNP generalizes most of the widely-used pooling functions. We verify experimentally that simply using GNP for every aggregation and readout operation enables GNNs to extrapolate well on many node-level, graph-level, and set-related tasks; and GNP sometimes performs even better than the best-performing choices among existing pooling functions.

We introduce distributional dynamic programming (DP) methods for optimizing statistical functionals of the return distribution, with standard reinforcement learning as a special case. Previous distributional DP methods could optimize the same class of expected utilities as classic DP. To go beyond expected utilities, we combine distributional DP with stock augmentation, a technique previously introduced for classic DP in the context of risk-sensitive RL, where the MDP state is augmented with a statistic of the rewards obtained so far (since the first time step). We find that a number of recently studied problems can be formulated as stock-augmented return distribution optimization, and we show that we can use distributional DP to solve them. We analyze distributional value and policy iteration, with bounds and a study of what objectives these distributional DP methods can or cannot optimize. We describe a number of applications outlining how to use distributional DP to solve different stock-augmented return distribution optimization problems, for example maximizing conditional value-at-risk, and homeostatic regulation. To highlight the practical potential of stock-augmented return distribution optimization and distributional DP, we combine the core ideas of distributional value iteration with the deep RL agent DQN, and empirically evaluate it for solving instances of the applications discussed.

Recent research has highlighted improvements in high-quality imaging guided by event cameras, with most of these efforts concentrating on the RGB domain. However, these advancements frequently neglect the unique challenges introduced by the inherent flaws in the sensor design of event cameras in the RAW domain. Specifically, this sensor design results in the partial loss of pixel values, posing new challenges for RAW domain processes like demosaicing. The challenge intensifies as most research in the RAW domain is based on the premise that each pixel contains a value, making the straightforward adaptation of these methods to event camera demosaicing problematic. To end this, we present a Swin-Transformer-based backbone and a pixel-focus loss function for demosaicing with missing pixel values in RAW domain processing. Our core motivation is to refine a general and widely applicable foundational model from the RGB domain for RAW domain processing, thereby broadening the model's applicability within the entire imaging process. Our method harnesses multi-scale processing and space-to-depth techniques to ensure efficiency and reduce computing complexity. We also proposed the Pixel-focus Loss function for network fine-tuning to improve network convergence based on our discovery of a long-tailed distribution in training loss. Our method has undergone validation on the MIPI Demosaic Challenge dataset, with subsequent analytical experimentation confirming its efficacy. All code and trained models are released here: https://github.com/yunfanLu/ev-demosaic

To enable Large Language Models (LLMs) to function as conscious agents with generalizable reasoning capabilities, it is crucial that they possess the reasoning ability to comprehend situational changes (transitions) in distribution triggered by environmental factors or actions from other agents. Despite its fundamental significance, this ability remains underexplored due to the complexity of modeling infinite possible changes in an event and their associated distributions, coupled with the lack of benchmark data with situational transitions. Addressing these gaps, we propose a novel formulation of reasoning with distributional changes as a three-step discriminative process, termed as MetAphysical ReaSoning. We then introduce the first-ever benchmark, MARS, comprising three tasks corresponding to each step. These tasks systematically assess LLMs' capabilities in reasoning the plausibility of (i) changes in actions, (ii) states caused by changed actions, and (iii) situational transitions driven by changes in action. Extensive evaluations with 20 (L)LMs of varying sizes and methods indicate that all three tasks in this process pose significant challenges, even for state-of-the-art LLMs and LMs after fine-tuning. Further analyses reveal potential causes for the underperformance of LLMs and demonstrate that pre-training them on large-scale conceptualization taxonomies can potentially enhance their metaphysical reasoning capabilities. Our data and models are publicly accessible at https://github.com/HKUST-KnowComp/MARS.

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

Score-based generative models (SGMs) sample from a target distribution by iteratively transforming noise using the score function of the perturbed target. For any finite training set, this score function can be evaluated in closed form, but the resulting SGM memorizes its training data and does not generate novel samples. In practice, one approximates the score by training a neural network via score-matching. The error in this approximation promotes generalization, but neural SGMs are costly to train and sample, and the effective regularization this error provides is not well-understood theoretically. In this work, we instead explicitly smooth the closed-form score to obtain an SGM that generates novel samples without training. We analyze our model and propose an efficient nearest-neighbor-based estimator of its score function. Using this estimator, our method achieves competitive sampling times while running on consumer-grade CPUs.

Variances in ad impression outcomes across demographic groups are increasingly considered to be potentially indicative of algorithmic bias in personalized ads systems. While there are many definitions of fairness that could be applicable in the context of personalized systems, we present a framework which we call the Variance Reduction System (VRS) for achieving more equitable outcomes in Meta's ads systems. VRS seeks to achieve a distribution of impressions with respect to selected protected class (PC) attributes that more closely aligns the demographics of an ad's eligible audience (a function of advertiser targeting criteria) with the audience who sees that ad, in a privacy-preserving manner. We first define metrics to quantify fairness gaps in terms of ad impression variances with respect to PC attributes including gender and estimated race. We then present the VRS for re-ranking ads in an impression variance-aware manner. We evaluate VRS via extensive simulations over different parameter choices and study the effect of the VRS on the chosen fairness metric. We finally present online A/B testing results from applying VRS to Meta's ads systems, concluding with a discussion of future work. We have deployed the VRS to all users in the US for housing ads, resulting in significant improvement in our fairness metric. VRS is the first large-scale deployed framework for pursuing fairness for multiple PC attributes in online advertising.

We propose a novel neural deformable model (NDM) targeting at the reconstruction and modeling of 3D bi-ventricular shape of the heart from 2D sparse cardiac magnetic resonance (CMR) imaging data. We model the bi-ventricular shape using blended deformable superquadrics, which are parameterized by a set of geometric parameter functions and are capable of deforming globally and locally. While global geometric parameter functions and deformations capture gross shape features from visual data, local deformations, parameterized as neural diffeomorphic point flows, can be learned to recover the detailed heart shape.Different from iterative optimization methods used in conventional deformable model formulations, NDMs can be trained to learn such geometric parameter functions, global and local deformations from a shape distribution manifold. Our NDM can learn to densify a sparse cardiac point cloud with arbitrary scales and generate high-quality triangular meshes automatically. It also enables the implicit learning of dense correspondences among different heart shape instances for accurate cardiac shape registration. Furthermore, the parameters of NDM are intuitive, and can be used by a physician without sophisticated post-processing. Experimental results on a large CMR dataset demonstrate the improved performance of NDM over conventional methods.

The controllable generation of diffusion models aims to steer the model to generate samples that optimize some given objective functions. It is desirable for a variety of applications including image generation, molecule generation, and DNA/sequence generation. Reinforcement Learning (RL) based fine-tuning of the base model is a popular approach but it can overfit the reward function while requiring significant resources. We frame controllable generation as a problem of finding a distribution that optimizes a KL-regularized objective function. We present SLCD -- Supervised Learning based Controllable Diffusion, which iteratively generates online data and trains a small classifier to guide the generation of the diffusion model. Similar to the standard classifier-guided diffusion, SLCD's key computation primitive is classification and does not involve any complex concepts from RL or control. Via a reduction to no-regret online learning analysis, we show that under KL divergence, the output from SLCD provably converges to the optimal solution of the KL-regularized objective. Further, we empirically demonstrate that SLCD can generate high quality samples with nearly the same inference time as the base model in both image generation with continuous diffusion and biological sequence generation with discrete diffusion. Our code is available at https://github.com/Owen-Oertell/slcd

Offline reinforcement learning (RL) is a compelling framework for learning optimal policies from past experiences without additional interaction with the environment. Nevertheless, offline RL inevitably faces the problem of distributional shifts, where the states and actions encountered during policy execution may not be in the training dataset distribution. A common solution involves incorporating conservatism into the policy or the value function to safeguard against uncertainties and unknowns. In this work, we focus on achieving the same objectives of conservatism but from a different perspective. We propose COmpositional COnservatism with Anchor-seeking (COCOA) for offline RL, an approach that pursues conservatism in a compositional manner on top of the transductive reparameterization (Netanyahu et al., 2023), which decomposes the input variable (the state in our case) into an anchor and its difference from the original input. Our COCOA seeks both in-distribution anchors and differences by utilizing the learned reverse dynamics model, encouraging conservatism in the compositional input space for the policy or value function. Such compositional conservatism is independent of and agnostic to the prevalent behavioral conservatism in offline RL. We apply COCOA to four state-of-the-art offline RL algorithms and evaluate them on the D4RL benchmark, where COCOA generally improves the performance of each algorithm. The code is available at https://github.com/runamu/compositional-conservatism.

This paper considers the learning of logical (Boolean) functions with focus on the generalization on the unseen (GOTU) setting, a strong case of out-of-distribution generalization. This is motivated by the fact that the rich combinatorial nature of data in certain reasoning tasks (e.g., arithmetic/logic) makes representative data sampling challenging, and learning successfully under GOTU gives a first vignette of an 'extrapolating' or 'reasoning' learner. We then study how different network architectures trained by (S)GD perform under GOTU and provide both theoretical and experimental evidence that for a class of network models including instances of Transformers, random features models, and diagonal linear networks, a min-degree-interpolator (MDI) is learned on the unseen. We also provide evidence that other instances with larger learning rates or mean-field networks reach leaky MDIs. These findings lead to two implications: (1) we provide an explanation to the length generalization problem (e.g., Anil et al. 2022); (2) we introduce a curriculum learning algorithm called Degree-Curriculum that learns monomials more efficiently by incrementing supports.

We propose iterative inversion -- an algorithm for learning an inverse function without input-output pairs, but only with samples from the desired output distribution and access to the forward function. The key challenge is a distribution shift between the desired outputs and the outputs of an initial random guess, and we prove that iterative inversion can steer the learning correctly, under rather strict conditions on the function. We apply iterative inversion to learn control. Our input is a set of demonstrations of desired behavior, given as video embeddings of trajectories (without actions), and our method iteratively learns to imitate trajectories generated by the current policy, perturbed by random exploration noise. Our approach does not require rewards, and only employs supervised learning, which can be easily scaled to use state-of-the-art trajectory embedding techniques and policy representations. Indeed, with a VQ-VAE embedding, and a transformer-based policy, we demonstrate non-trivial continuous control on several tasks. Further, we report an improved performance on imitating diverse behaviors compared to reward based methods.

A new prior is proposed for learning representations of high-level concepts of the kind we manipulate with language. This prior can be combined with other priors in order to help disentangling abstract factors from each other. It is inspired by cognitive neuroscience theories of consciousness, seen as a bottleneck through which just a few elements, after having been selected by attention from a broader pool, are then broadcast and condition further processing, both in perception and decision-making. The set of recently selected elements one becomes aware of is seen as forming a low-dimensional conscious state. This conscious state is combining the few concepts constituting a conscious thought, i.e., what one is immediately conscious of at a particular moment. We claim that this architectural and information-processing constraint corresponds to assumptions about the joint distribution between high-level concepts. To the extent that these assumptions are generally true (and the form of natural language seems consistent with them), they can form a useful prior for representation learning. A low-dimensional thought or conscious state is analogous to a sentence: it involves only a few variables and yet can make a statement with very high probability of being true. This is consistent with a joint distribution (over high-level concepts) which has the form of a sparse factor graph, i.e., where the dependencies captured by each factor of the factor graph involve only very few variables while creating a strong dip in the overall energy function. The consciousness prior also makes it natural to map conscious states to natural language utterances or to express classical AI knowledge in a form similar to facts and rules, albeit capturing uncertainty as well as efficient search mechanisms implemented by attention mechanisms.

To align conditional text generation model outputs with desired behaviors, there has been an increasing focus on training the model using reinforcement learning (RL) with reward functions learned from human annotations. Under this framework, we identify three common cases where high rewards are incorrectly assigned to undesirable patterns: noise-induced spurious correlation, naturally occurring spurious correlation, and covariate shift. We show that even though learned metrics achieve high performance on the distribution of the data used to train the reward function, the undesirable patterns may be amplified during RL training of the text generation model. While there has been discussion about reward gaming in the RL or safety community, in this discussion piece, we would like to highlight reward gaming in the natural language generation (NLG) community using concrete conditional text generation examples and discuss potential fixes and areas for future work.

Simulated annealing (SA) is a stochastic global optimisation technique applicable to a wide range of discrete and continuous variable problems. Despite its simplicity, the development of an effective SA optimiser for a given problem hinges on a handful of carefully handpicked components; namely, neighbour proposal distribution and temperature annealing schedule. In this work, we view SA from a reinforcement learning perspective and frame the proposal distribution as a policy, which can be optimised for higher solution quality given a fixed computational budget. We demonstrate that this Neural SA with such a learnt proposal distribution, parametrised by small equivariant neural networks, outperforms SA baselines on a number of problems: Rosenbrock's function, the Knapsack problem, the Bin Packing problem, and the Travelling Salesperson problem. We also show that Neural SA scales well to large problems - generalising to significantly larger problems than the ones seen during training - while achieving comparable performance to popular off-the-shelf solvers and other machine learning methods in terms of solution quality and wall-clock time.

Recent empirical studies have demonstrated that diffusion models can effectively learn the image distribution and generate new samples. Remarkably, these models can achieve this even with a small number of training samples despite a large image dimension, circumventing the curse of dimensionality. In this work, we provide theoretical insights into this phenomenon by leveraging key empirical observations: (i) the low intrinsic dimensionality of image data, (ii) a union of manifold structure of image data, and (iii) the low-rank property of the denoising autoencoder in trained diffusion models. These observations motivate us to assume the underlying data distribution of image data as a mixture of low-rank Gaussians and to parameterize the denoising autoencoder as a low-rank model according to the score function of the assumed distribution. With these setups, we rigorously show that optimizing the training loss of diffusion models is equivalent to solving the canonical subspace clustering problem over the training samples. Based on this equivalence, we further show that the minimal number of samples required to learn the underlying distribution scales linearly with the intrinsic dimensions under the above data and model assumptions. This insight sheds light on why diffusion models can break the curse of dimensionality and exhibit the phase transition in learning distributions. Moreover, we empirically establish a correspondence between the subspaces and the semantic representations of image data, facilitating image editing. We validate these results with corroborated experimental results on both simulated distributions and image datasets.

Enzymes are important proteins that catalyze chemical reactions. In recent years, machine learning methods have emerged to predict enzyme function from sequence; however, there are no standardized benchmarks to evaluate these methods. We introduce CARE, a benchmark and dataset suite for the Classification And Retrieval of Enzymes (CARE). CARE centers on two tasks: (1) classification of a protein sequence by its enzyme commission (EC) number and (2) retrieval of an EC number given a chemical reaction. For each task, we design train-test splits to evaluate different kinds of out-of-distribution generalization that are relevant to real use cases. For the classification task, we provide baselines for state-of-the-art methods. Because the retrieval task has not been previously formalized, we propose a method called Contrastive Reaction-EnzymE Pretraining (CREEP) as one of the first baselines for this task and compare it to the recent method, CLIPZyme. CARE is available at https://github.com/jsunn-y/CARE/.

As a technique to bridge logit matching and probability distribution matching, temperature scaling plays a pivotal role in knowledge distillation (KD). Conventionally, temperature scaling is applied to both teacher's logits and student's logits in KD. Motivated by some recent works, in this paper, we drop instead temperature scaling on the student side, and systematically study the resulting variant of KD, dubbed transformed teacher matching (TTM). By reinterpreting temperature scaling as a power transform of probability distribution, we show that in comparison with the original KD, TTM has an inherent R\'enyi entropy term in its objective function, which serves as an extra regularization term. Extensive experiment results demonstrate that thanks to this inherent regularization, TTM leads to trained students with better generalization than the original KD. To further enhance student's capability to match teacher's power transformed probability distribution, we introduce a sample-adaptive weighting coefficient into TTM, yielding a novel distillation approach dubbed weighted TTM (WTTM). It is shown, by comprehensive experiments, that although WTTM is simple, it is effective, improves upon TTM, and achieves state-of-the-art accuracy performance. Our source code is available at https://github.com/zkxufo/TTM.

As synthetic data becomes higher quality and proliferates on the internet, machine learning models are increasingly trained on a mix of human- and machine-generated data. Despite the successful stories of using synthetic data for representation learning, using synthetic data for generative model training creates "self-consuming loops" which may lead to training instability or even collapse, unless certain conditions are met. Our paper aims to stabilize self-consuming generative model training. Our theoretical results demonstrate that by introducing an idealized correction function, which maps a data point to be more likely under the true data distribution, self-consuming loops can be made exponentially more stable. We then propose self-correction functions, which rely on expert knowledge (e.g. the laws of physics programmed in a simulator), and aim to approximate the idealized corrector automatically and at scale. We empirically validate the effectiveness of self-correcting self-consuming loops on the challenging human motion synthesis task, and observe that it successfully avoids model collapse, even when the ratio of synthetic data to real data is as high as 100%.

Diffusion models that are based on iterative denoising have been recently proposed and leveraged in various generation tasks like image generation. Whereas, as a way inherently built for continuous data, existing diffusion models still have some limitations in modeling discrete data, e.g., languages. For example, the generally used Gaussian noise can not handle the discrete corruption well, and the objectives in continuous spaces fail to be stable for textual data in the diffusion process especially when the dimension is high. To alleviate these issues, we introduce a novel diffusion model for language modeling, Masked-Diffuse LM, with lower training cost and better performances, inspired by linguistic features in languages. Specifically, we design a linguistic-informed forward process which adds corruptions to the text through strategically soft-masking to better noise the textual data. Also, we directly predict the categorical distribution with cross-entropy loss function in every diffusion step to connect the continuous space and discrete space in a more efficient and straightforward way. Through experiments on 5 controlled generation tasks, we demonstrate that our Masked-Diffuse LM can achieve better generation quality than the state-of-the-art diffusion models with better efficiency.

We propose a new method to determine the shape of the gravitational potential of the dark matter (DM) halo of the Milky Way (MW) with the galactocentric tangential velocities of a sample of hypervelocity stars (HVSs). We compute the trajectories of different samples of HVSs in a MW where the baryon distribution is axisymmetric and the DM potential either is spherical or is spheroidal or triaxial with radial-dependent axis ratios. We determine the shape of the DM potential with the distribution of the latitudinal velocity |v_{vartheta}| in axisymmetric Galactic potentials, or with the distribution of |v_{vartheta}| and of a function bar v_{varphi} of the azimuthal velocity in non-axisymmetric Galactic potentials. We recover the correct shape of the DM potential by comparing the distribution of |v_{vartheta}| and bar v_{varphi} against the corresponding distributions of mock samples of HVSs that traveled in DM halos of different shapes. We use the largest possible sample of sim 800 HVSs of 4~M_odot ejected with the Hills mechanism at a rate sim 10^{-4} yr^{-1}, currently outgoing, and located at more than 10 kpc from the Galactic center. In our ideal case of galactocentric velocities with null uncertainties and no observational limitations, our method recovers the correct shape of the DM potential with a success rate Sgtrsim 89% in axisymmetric Galactic potentials, and S > 96% in the explored non-axisymmetric cases. The unsuccessful cases yield axis ratios of the DM potential that are off by pm 0.1. The success rate decreases with decreasing sample size: for example, for a spherical DM halo, S drops from sim 98% to sim 38% when the sample size decreases from sim 800 to sim 40 HVSs. A robust determination of the shape of the DM potential thus requires the measure of the galactocentric velocity of a few hundred genuine HVSs.

The maximum element of the vector output by the Softmax function approaches zero as the input vector size increases. Transformer-based language models rely on Softmax to compute attention scores, causing the attention distribution to flatten as the context size grows. This reduces the model's ability to prioritize key information effectively and potentially limits its length generalization. To address this problem, we propose Scalable-Softmax (SSMax), which replaces Softmax in scenarios where the input vector size varies. SSMax can be seamlessly integrated into existing Transformer-based architectures. Experimental results in language modeling show that models using SSMax not only achieve faster loss reduction during pretraining but also significantly improve performance in long contexts and key information retrieval. Furthermore, an analysis of attention scores reveals that SSMax enables the model to focus attention on key information even in long contexts. Additionally, although models that use SSMax from the beginning of pretraining achieve better length generalization, those that have already started pretraining can still gain some of this ability by replacing Softmax in the attention layers with SSMax, either during or after pretraining.

Recent works have empirically analyzed in-context learning and shown that transformers trained on synthetic linear regression tasks can learn to implement ridge regression, which is the Bayes-optimal predictor, given sufficient capacity [Aky\"urek et al., 2023], while one-layer transformers with linear self-attention and no MLP layer will learn to implement one step of gradient descent (GD) on a least-squares linear regression objective [von Oswald et al., 2022]. However, the theory behind these observations remains poorly understood. We theoretically study transformers with a single layer of linear self-attention, trained on synthetic noisy linear regression data. First, we mathematically show that when the covariates are drawn from a standard Gaussian distribution, the one-layer transformer which minimizes the pre-training loss will implement a single step of GD on the least-squares linear regression objective. Then, we find that changing the distribution of the covariates and weight vector to a non-isotropic Gaussian distribution has a strong impact on the learned algorithm: the global minimizer of the pre-training loss now implements a single step of pre-conditioned GD. However, if only the distribution of the responses is changed, then this does not have a large effect on the learned algorithm: even when the response comes from a more general family of nonlinear functions, the global minimizer of the pre-training loss still implements a single step of GD on a least-squares linear regression objective.

A basic question within the emerging field of mechanistic interpretability is the degree to which neural networks learn the same underlying mechanisms. In other words, are neural mechanisms universal across different models? In this work, we study the universality of individual neurons across GPT2 models trained from different initial random seeds, motivated by the hypothesis that universal neurons are likely to be interpretable. In particular, we compute pairwise correlations of neuron activations over 100 million tokens for every neuron pair across five different seeds and find that 1-5\% of neurons are universal, that is, pairs of neurons which consistently activate on the same inputs. We then study these universal neurons in detail, finding that they usually have clear interpretations and taxonomize them into a small number of neuron families. We conclude by studying patterns in neuron weights to establish several universal functional roles of neurons in simple circuits: deactivating attention heads, changing the entropy of the next token distribution, and predicting the next token to (not) be within a particular set.

Foundation models trained at scale exhibit remarkable emergent behaviors, learning new capabilities beyond their initial training objectives. We find such emergent behaviors in biological vision models via large-scale contrastive vision-language training. To achieve this, we first curate TreeOfLife-200M, comprising 214 million images of living organisms, the largest and most diverse biological organism image dataset to date. We then train BioCLIP 2 on TreeOfLife-200M to distinguish different species. Despite the narrow training objective, BioCLIP 2 yields extraordinary accuracy when applied to various biological visual tasks such as habitat classification and trait prediction. We identify emergent properties in the learned embedding space of BioCLIP 2. At the inter-species level, the embedding distribution of different species aligns closely with functional and ecological meanings (e.g., beak sizes and habitats). At the intra-species level, instead of being diminished, the intra-species variations (e.g., life stages and sexes) are preserved and better separated in subspaces orthogonal to inter-species distinctions. We provide formal proof and analyses to explain why hierarchical supervision and contrastive objectives encourage these emergent properties. Crucially, our results reveal that these properties become increasingly significant with larger-scale training data, leading to a biologically meaningful embedding space.

Diffusion models have achieved state-of-the-art synthesis quality on both visual and audio tasks, and recent works further adapt them to textual data by diffusing on the embedding space. In this paper, we conduct systematic studies and analyze the challenges between the continuous data space and the embedding space which have not been carefully explored. Firstly, the data distribution is learnable for embeddings, which may lead to the collapse of the loss function. Secondly, as the norm of embeddings varies between popular and rare words, adding the same noise scale will lead to sub-optimal results. In addition, we find the normal level of noise causes insufficient training of the model. To address the above challenges, we propose Difformer, an embedding diffusion model based on Transformer, which consists of three essential modules including an additional anchor loss function, a layer normalization module for embeddings, and a noise factor to the Gaussian noise. Experiments on two seminal text generation tasks including machine translation and text summarization show the superiority of Difformer over compared embedding diffusion baselines.

The stylization of 3D scenes is an increasingly attractive topic in 3D vision. Although image style transfer has been extensively researched with promising results, directly applying 2D style transfer methods to 3D scenes often fails to preserve the structural and multi-view properties of 3D environments, resulting in unpleasant distortions in images from different viewpoints. To address these issues, we leverage the remarkable generative prior of diffusion-based models and propose a novel style transfer method, OSDiffST, based on a pre-trained one-step diffusion model (i.e., SD-Turbo) for rendering diverse styles in multi-view images of 3D scenes. To efficiently adapt the pre-trained model for multi-view style transfer on small datasets, we introduce a vision condition module to extract style information from the reference style image to serve as conditional input for the diffusion model and employ LoRA in diffusion model for adaptation. Additionally, we consider color distribution alignment and structural similarity between the stylized and content images using two specific loss functions. As a result, our method effectively preserves the structural information and multi-view consistency in stylized images without any 3D information. Experiments show that our method surpasses other promising style transfer methods in synthesizing various styles for multi-view images of 3D scenes. Stylized images from different viewpoints generated by our method achieve superior visual quality, with better structural integrity and less distortion. The source code is available at https://github.com/YushenZuo/OSDiffST.

Knowledge distillation plays a key role in compressing the Large Language Models (LLMs), which boosts a small-size student model under large teacher models' guidance. However, existing LLM distillation methods overly rely on student-generated outputs, which may introduce generation errors and misguide the distillation process. Moreover, the distillation loss functions introduced in previous art struggle to align the most informative part due to the complex distribution of LLMs' outputs. To address these problems, we propose a multi-granularity semantic revision method for LLM distillation. At the sequence level, we propose a sequence correction and re-generation (SCRG) strategy. SCRG first calculates the semantic cognitive difference between the teacher and student to detect the error token, then corrects it with the teacher-generated one, and re-generates the sequence to reduce generation errors and enhance generation diversity. At the token level, we design a distribution adaptive clipping Kullback-Leibler (DAC-KL) loss as the distillation objective function. DAC-KL loss exploits a learnable sub-network to adaptively extract semantically dense areas from the teacher's output, avoiding the interference of redundant information in the distillation process. Finally, at the span level, we leverage the span priors of a sequence to compute the probability correlations within spans, and constrain the teacher and student's probability correlations to be consistent, further enhancing the transfer of semantic information. Extensive experiments across different model families with parameters ranging from 0.1B to 13B demonstrate the superiority of our method compared to existing methods.

Multimodal Deep Learning enhances decision-making by integrating diverse information sources, such as texts, images, audio, and videos. To develop trustworthy multimodal approaches, it is essential to understand how uncertainty impacts these models. We introduce LUMA, a unique benchmark dataset, featuring audio, image, and textual data from 50 classes, for learning from uncertain and multimodal data. It extends the well-known CIFAR 10/100 dataset with audio samples extracted from three audio corpora, and text data generated using the Gemma-7B Large Language Model (LLM). The LUMA dataset enables the controlled injection of varying types and degrees of uncertainty to achieve and tailor specific experiments and benchmarking initiatives. LUMA is also available as a Python package including the functions for generating multiple variants of the dataset with controlling the diversity of the data, the amount of noise for each modality, and adding out-of-distribution samples. A baseline pre-trained model is also provided alongside three uncertainty quantification methods: Monte-Carlo Dropout, Deep Ensemble, and Reliable Conflictive Multi-View Learning. This comprehensive dataset and its tools are intended to promote and support the development and benchmarking of trustworthy and robust multimodal deep learning approaches.

We study the problem of training diffusion models to sample from a distribution with a given unnormalized density or energy function. We benchmark several diffusion-structured inference methods, including simulation-based variational approaches and off-policy methods (continuous generative flow networks). Our results shed light on the relative advantages of existing algorithms while bringing into question some claims from past work. We also propose a novel exploration strategy for off-policy methods, based on local search in the target space with the use of a replay buffer, and show that it improves the quality of samples on a variety of target distributions. Our code for the sampling methods and benchmarks studied is made public at https://github.com/GFNOrg/gfn-diffusion as a base for future work on diffusion models for amortized inference.

Despite the impressive capabilities of large language models (LLMs) across diverse applications, they still suffer from trustworthiness issues, such as hallucinations and misalignments. Retrieval-augmented language models (RAG) have been proposed to enhance the credibility of generations by grounding external knowledge, but the theoretical understandings of their generation risks remains unexplored. In this paper, we answer: 1) whether RAG can indeed lead to low generation risks, 2) how to provide provable guarantees on the generation risks of RAG and vanilla LLMs, and 3) what sufficient conditions enable RAG models to reduce generation risks. We propose C-RAG, the first framework to certify generation risks for RAG models. Specifically, we provide conformal risk analysis for RAG models and certify an upper confidence bound of generation risks, which we refer to as conformal generation risk. We also provide theoretical guarantees on conformal generation risks for general bounded risk functions under test distribution shifts. We prove that RAG achieves a lower conformal generation risk than that of a single LLM when the quality of the retrieval model and transformer is non-trivial. Our intensive empirical results demonstrate the soundness and tightness of our conformal generation risk guarantees across four widely-used NLP datasets on four state-of-the-art retrieval models.

Conventional wisdom suggests that neural network predictions tend to be unpredictable and overconfident when faced with out-of-distribution (OOD) inputs. Our work reassesses this assumption for neural networks with high-dimensional inputs. Rather than extrapolating in arbitrary ways, we observe that neural network predictions often tend towards a constant value as input data becomes increasingly OOD. Moreover, we find that this value often closely approximates the optimal constant solution (OCS), i.e., the prediction that minimizes the average loss over the training data without observing the input. We present results showing this phenomenon across 8 datasets with different distributional shifts (including CIFAR10-C and ImageNet-R, S), different loss functions (cross entropy, MSE, and Gaussian NLL), and different architectures (CNNs and transformers). Furthermore, we present an explanation for this behavior, which we first validate empirically and then study theoretically in a simplified setting involving deep homogeneous networks with ReLU activations. Finally, we show how one can leverage our insights in practice to enable risk-sensitive decision-making in the presence of OOD inputs.

This paper focuses on over-parameterized deep neural networks (DNNs) with ReLU activation functions and proves that when the data distribution is well-separated, DNNs can achieve Bayes-optimal test error for classification while obtaining (nearly) zero-training error under the lazy training regime. For this purpose, we unify three interrelated concepts of overparameterization, benign overfitting, and the Lipschitz constant of DNNs. Our results indicate that interpolating with smoother functions leads to better generalization. Furthermore, we investigate the special case where interpolating smooth ground-truth functions is performed by DNNs under the Neural Tangent Kernel (NTK) regime for generalization. Our result demonstrates that the generalization error converges to a constant order that only depends on label noise and initialization noise, which theoretically verifies benign overfitting. Our analysis provides a tight lower bound on the normalized margin under non-smooth activation functions, as well as the minimum eigenvalue of NTK under high-dimensional settings, which has its own interest in learning theory.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

Large language models (LLMs) have demonstrated the potential to perform high-level planning. Yet, it remains a challenge for LLMs to comprehend low-level commands, such as joint angle targets or motor torques. This paper proposes an approach to use foot contact patterns as an interface that bridges human commands in natural language and a locomotion controller that outputs these low-level commands. This results in an interactive system for quadrupedal robots that allows the users to craft diverse locomotion behaviors flexibly. We contribute an LLM prompt design, a reward function, and a method to expose the controller to the feasible distribution of contact patterns. The results are a controller capable of achieving diverse locomotion patterns that can be transferred to real robot hardware. Compared with other design choices, the proposed approach enjoys more than 50% success rate in predicting the correct contact patterns and can solve 10 more tasks out of a total of 30 tasks. Our project site is: https://saytap.github.io.

Offline reinforcement learning faces a significant challenge of value over-estimation due to the distributional drift between the dataset and the current learned policy, leading to learning failure in practice. The common approach is to incorporate a penalty term to reward or value estimation in the Bellman iterations. Meanwhile, to avoid extrapolation on out-of-distribution (OOD) states and actions, existing methods focus on conservative Q-function estimation. In this paper, we propose Conservative State Value Estimation (CSVE), a new approach that learns conservative V-function via directly imposing penalty on OOD states. Compared to prior work, CSVE allows more effective in-data policy optimization with conservative value guarantees. Further, we apply CSVE and develop a practical actor-critic algorithm in which the critic does the conservative value estimation by additionally sampling and penalizing the states around the dataset, and the actor applies advantage weighted updates extended with state exploration to improve the policy. We evaluate in classic continual control tasks of D4RL, showing that our method performs better than the conservative Q-function learning methods and is strongly competitive among recent SOTA methods.

Multi-modal deep metric learning is crucial for effectively capturing diverse representations in tasks such as face verification, fine-grained object recognition, and product search. Traditional approaches to metric learning, whether based on distance or margin metrics, primarily emphasize class separation, often overlooking the intra-class distribution essential for multi-modal feature learning. In this context, we propose a novel loss function called Density-Aware Adaptive Margin Loss(DAAL), which preserves the density distribution of embeddings while encouraging the formation of adaptive sub-clusters within each class. By employing an adaptive line strategy, DAAL not only enhances intra-class variance but also ensures robust inter-class separation, facilitating effective multi-modal representation. Comprehensive experiments on benchmark fine-grained datasets demonstrate the superior performance of DAAL, underscoring its potential in advancing retrieval applications and multi-modal deep metric learning.

Conformal prediction (CP) for regression can be challenging, especially when the output distribution is heteroscedastic, multimodal, or skewed. Some of the issues can be addressed by estimating a distribution over the output, but in reality, such approaches can be sensitive to estimation error and yield unstable intervals.~Here, we circumvent the challenges by converting regression to a classification problem and then use CP for classification to obtain CP sets for regression.~To preserve the ordering of the continuous-output space, we design a new loss function and make necessary modifications to the CP classification techniques.~Empirical results on many benchmarks shows that this simple approach gives surprisingly good results on many practical problems.

Diffusion models have recently received a surge of interest due to their impressive performance for image restoration, especially in terms of noise robustness. However, existing diffusion-based methods are trained on a large amount of training data and perform very well in-distribution, but can be quite susceptible to distribution shift. This is especially inappropriate for data-starved hyperspectral image (HSI) restoration. To tackle this problem, this work puts forth a self-supervised diffusion model for HSI restoration, namely Denoising Diffusion Spatio-Spectral Model (DDS2M), which works by inferring the parameters of the proposed Variational Spatio-Spectral Module (VS2M) during the reverse diffusion process, solely using the degraded HSI without any extra training data. In VS2M, a variational inference-based loss function is customized to enable the untrained spatial and spectral networks to learn the posterior distribution, which serves as the transitions of the sampling chain to help reverse the diffusion process. Benefiting from its self-supervised nature and the diffusion process, DDS2M enjoys stronger generalization ability to various HSIs compared to existing diffusion-based methods and superior robustness to noise compared to existing HSI restoration methods. Extensive experiments on HSI denoising, noisy HSI completion and super-resolution on a variety of HSIs demonstrate DDS2M's superiority over the existing task-specific state-of-the-arts.

Generative Flow Networks or GFlowNets are related to Monte-Carlo Markov chain methods (as they sample from a distribution specified by an energy function), reinforcement learning (as they learn a policy to sample composed objects through a sequence of steps), generative models (as they learn to represent and sample from a distribution) and amortized variational methods (as they can be used to learn to approximate and sample from an otherwise intractable posterior, given a prior and a likelihood). They are trained to generate an object x through a sequence of steps with probability proportional to some reward function R(x) (or exp(-E(x)) with E(x) denoting the energy function), given at the end of the generative trajectory. Like for other RL settings where the reward is only given at the end, the efficiency of training and credit assignment may suffer when those trajectories are longer. With previous GFlowNet work, no learning was possible from incomplete trajectories (lacking a terminal state and the computation of the associated reward). In this paper, we consider the case where the energy function can be applied not just to terminal states but also to intermediate states. This is for example achieved when the energy function is additive, with terms available along the trajectory. We show how to reparameterize the GFlowNet state flow function to take advantage of the partial reward already accrued at each state. This enables a training objective that can be applied to update parameters even with incomplete trajectories. Even when complete trajectories are available, being able to obtain more localized credit and gradients is found to speed up training convergence, as demonstrated across many simulations.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

Recent advances in learning aligned multimodal representations have been primarily driven by training large neural networks on massive, noisy paired-modality datasets. In this work, we ask whether it is possible to achieve similar results with substantially less training time and data. We achieve this by taking advantage of existing pretrained unimodal encoders and careful curation of alignment data relevant to the downstream task of interest. We study a natural approach to aligning existing encoders via small auxiliary functions, and we find that this method is competitive with (or outperforms) state of the art in many settings while being less prone to overfitting, less costly to train, and more robust to distribution shift. With a properly chosen alignment distribution, our method surpasses prior state of the art for ImageNet zero-shot classification on public data while using two orders of magnitude less time and data and training 77% fewer parameters.

We give a geometry of interaction model for a typed lambda-calculus endowed with operators for sampling from a continuous uniform distribution and soft conditioning, namely a paradigmatic calculus for higher-order Bayesian programming. The model is based on the category of measurable spaces and partial measurable functions, and is proved adequate with respect to both a distribution-based and a sampling based operational semantics.

Ensemble forecasting is crucial for improving weather predictions, especially for forecasts of extreme events. Constructing an ensemble prediction system (EPS) based on conventional NWP models is highly computationally expensive. ML models have emerged as valuable tools for deterministic weather forecasts, providing forecasts with significantly reduced computational requirements and even surpassing the forecast performance of traditional NWP models. However, challenges arise when applying ML models to ensemble forecasting. Recent ML models, such as GenCast and SEEDS model, rely on the ERA5 EDA or operational NWP ensemble members for forecast generation. Their spatial resolution is also considered too coarse for many applications. To overcome these limitations, we introduce FuXi-ENS, an advanced ML model designed to deliver 6-hourly global ensemble weather forecasts up to 15 days. This model runs at a significantly increased spatial resolution of 0.25\textdegree, incorporating 5 atmospheric variables at 13 pressure levels, along with 13 surface variables. By leveraging the inherent probabilistic nature of Variational AutoEncoder (VAE), FuXi-ENS optimizes a loss function that combines the CRPS and the KL divergence between the predicted and target distribution, facilitating the incorporation of flow-dependent perturbations in both initial conditions and forecast. This innovative approach makes FuXi-ENS an advancement over the traditional ones that use L1 loss combined with the KL loss in standard VAE models for ensemble weather forecasting. Results demonstrate that FuXi-ENS outperforms ensemble forecasts from the ECMWF, a world leading NWP model, in the CRPS of 98.1% of 360 variable and forecast lead time combinations. This achievement underscores the potential of the FuXi-ENS model to enhance ensemble weather forecasts, offering a promising direction for further development in this field.

Diffusion models are a class of probabilistic generative models that have been widely used as a prior for image processing tasks like text conditional generation and inpainting. We demonstrate that these models can be adapted to make predictions and provide uncertainty quantification for chaotic dynamical systems. In these applications, diffusion models can implicitly represent knowledge about outliers and extreme events; however, querying that knowledge through conditional sampling or measuring probabilities is surprisingly difficult. Existing methods for conditional sampling at inference time seek mainly to enforce the constraints, which is insufficient to match the statistics of the distribution or compute the probability of the chosen events. To achieve these ends, optimally one would use the conditional score function, but its computation is typically intractable. In this work, we develop a probabilistic approximation scheme for the conditional score function which provably converges to the true distribution as the noise level decreases. With this scheme we are able to sample conditionally on nonlinear userdefined events at inference time, and matches data statistics even when sampling from the tails of the distribution.

Long-tailed multi-label visual recognition (LTML) task is a highly challenging task due to the label co-occurrence and imbalanced data distribution. In this work, we propose a unified framework for LTML, namely prompt tuning with class-specific embedding loss (LMPT), capturing the semantic feature interactions between categories by combining text and image modality data and improving the performance synchronously on both head and tail classes. Specifically, LMPT introduces the embedding loss function with class-aware soft margin and re-weighting to learn class-specific contexts with the benefit of textual descriptions (captions), which could help establish semantic relationships between classes, especially between the head and tail classes. Furthermore, taking into account the class imbalance, the distribution-balanced loss is adopted as the classification loss function to further improve the performance on the tail classes without compromising head classes. Extensive experiments are conducted on VOC-LT and COCO-LT datasets, which demonstrates that the proposed method significantly surpasses the previous state-of-the-art methods and zero-shot CLIP in LTML. Our codes are fully available at https://github.com/richard-peng-xia/LMPT.

Recent methods for knowledge grounded dialogs generate responses by incorporating information from an external textual document. These methods do not require the exact document to be known during training and rely on the use of a retrieval system to fetch relevant documents from a large index. The documents used to generate the responses are modeled as latent variables whose prior probabilities need to be estimated. Models such as RAG and REALM, marginalize the document probabilities over the documents retrieved from the index to define the log likelihood loss function which is optimized end-to-end. In this paper, we develop a variational approach to the above technique wherein, we instead maximize the Evidence Lower bound (ELBO). Using a collection of three publicly available open-conversation datasets, we demonstrate how the posterior distribution, that has information from the ground-truth response, allows for a better approximation of the objective function during training. To overcome the challenges associated with sampling over a large knowledge collection, we develop an efficient approach to approximate the ELBO. To the best of our knowledge we are the first to apply variational training for open-scale unsupervised knowledge grounded dialog systems.

Learning from human feedback (LHF) -- and in particular learning from pairwise preferences -- has recently become a crucial ingredient in training large language models (LLMs), and has been the subject of much research. Most recent works frame it as a reinforcement learning problem, where a reward function is learned from pairwise preference data and the LLM is treated as a policy which is adapted to maximize the rewards, often under additional regularization constraints. We propose an alternative interpretation which centers on the generative process for pairwise preferences and treats LHF as a density estimation problem. We provide theoretical and empirical results showing that for a family of generative processes defined via preference behavior distribution equations, training a reward function on pairwise preferences effectively models an annotator's implicit preference distribution. Finally, we discuss and present findings on "annotator misspecification" -- failure cases where wrong modeling assumptions are made about annotator behavior, resulting in poorly-adapted models -- suggesting that approaches that learn from pairwise human preferences could have trouble learning from a population of annotators with diverse viewpoints.

Binary Neural Networks (BNNs) have emerged as a promising solution for reducing the memory footprint and compute costs of deep neural networks. BNNs, on the other hand, suffer from information loss because binary activations are limited to only two values, resulting in reduced accuracy. To improve the accuracy, previous studies have attempted to control the distribution of binary activation by manually shifting the threshold of the activation function or making the shift amount trainable. During the process, they usually depended on statistical information computed from a batch. We argue that using statistical data from a batch fails to capture the crucial information for each input instance in BNN computations, and the differences between statistical information computed from each instance need to be considered when determining the binary activation threshold of each instance. Based on the concept, we propose the Binary Neural Network with INSTAnce-aware threshold (INSTA-BNN), which decides the activation threshold value considering the difference between statistical data computed from a batch and each instance. The proposed INSTA-BNN outperforms the baseline by 2.5% and 2.3% on the ImageNet classification task with comparable computing cost, achieving 68.0% and 71.7% top-1 accuracy on ResNet-18 and MobileNetV1 based models, respectively.

Variational inference using the reparameterization trick has enabled large-scale approximate Bayesian inference in complex probabilistic models, leveraging stochastic optimization to sidestep intractable expectations. The reparameterization trick is applicable when we can simulate a random variable by applying a differentiable deterministic function on an auxiliary random variable whose distribution is fixed. For many distributions of interest (such as the gamma or Dirichlet), simulation of random variables relies on acceptance-rejection sampling. The discontinuity introduced by the accept-reject step means that standard reparameterization tricks are not applicable. We propose a new method that lets us leverage reparameterization gradients even when variables are outputs of a acceptance-rejection sampling algorithm. Our approach enables reparameterization on a larger class of variational distributions. In several studies of real and synthetic data, we show that the variance of the estimator of the gradient is significantly lower than other state-of-the-art methods. This leads to faster convergence of stochastic gradient variational inference.

We study the design of loss functions for click-through rates (CTR) to optimize (social) welfare in advertising auctions. Existing works either only focus on CTR predictions without consideration of business objectives (e.g., welfare) in auctions or assume that the distribution over the participants' expected cost-per-impression (eCPM) is known a priori, then use various additional assumptions on the parametric form of the distribution to derive loss functions for predicting CTRs. In this work, we bring back the welfare objectives of ad auctions into CTR predictions and propose a novel weighted rankloss to train the CTR model. Compared to existing literature, our approach provides a provable guarantee on welfare but without assumptions on the eCPMs' distribution while also avoiding the intractability of naively applying existing learning-to-rank methods. Further, we propose a theoretically justifiable technique for calibrating the losses using labels generated from a teacher network, only assuming that the teacher network has bounded ell_2 generalization error. Finally, we demonstrate the advantages of the proposed loss on synthetic and real-world data.

Non-linear state-space models, also known as general hidden Markov models, are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences in general. The particle-based, rapid incremental smoother PaRIS is a sequential Monte Carlo (SMC) technique allowing for efficient online approximation of expectations of additive functionals under the smoothing distribution in these models. Such expectations appear naturally in several learning contexts, such as likelihood estimation (MLE) and Markov score climbing (MSC). PARIS has linear computational complexity, limited memory requirements and comes with non-asymptotic bounds, convergence results and stability guarantees. Still, being based on self-normalised importance sampling, the PaRIS estimator is biased. Our first contribution is to design a novel additive smoothing algorithm, the Parisian particle Gibbs PPG sampler, which can be viewed as a PaRIS algorithm driven by conditional SMC moves, resulting in bias-reduced estimates of the targeted quantities. We substantiate the PPG algorithm with theoretical results, including new bounds on bias and variance as well as deviation inequalities. Our second contribution is to apply PPG in a learning framework, covering MLE and MSC as special examples. In this context, we establish, under standard assumptions, non-asymptotic bounds highlighting the value of bias reduction and the implicit Rao--Blackwellization of PPG. These are the first non-asymptotic results of this kind in this setting. We illustrate our theoretical results with numerical experiments supporting our claims.

Face recognition technology has become an integral part of modern security systems and user authentication processes. However, these systems are vulnerable to spoofing attacks and can easily be circumvented. Most prior research in face anti-spoofing (FAS) approaches it as a two-class classification task where models are trained on real samples and known spoof attacks and tested for detection performance on unknown spoof attacks. However, in practice, FAS should be treated as a one-class classification task where, while training, one cannot assume any knowledge regarding the spoof samples a priori. In this paper, we reformulate the face anti-spoofing task from a one-class perspective and propose a novel hyperbolic one-class classification framework. To train our network, we use a pseudo-negative class sampled from the Gaussian distribution with a weighted running mean and propose two novel loss functions: (1) Hyp-PC: Hyperbolic Pairwise Confusion loss, and (2) Hyp-CE: Hyperbolic Cross Entropy loss, which operate in the hyperbolic space. Additionally, we employ Euclidean feature clipping and gradient clipping to stabilize the training in the hyperbolic space. To the best of our knowledge, this is the first work extending hyperbolic embeddings for face anti-spoofing in a one-class manner. With extensive experiments on five benchmark datasets: Rose-Youtu, MSU-MFSD, CASIA-MFSD, Idiap Replay-Attack, and OULU-NPU, we demonstrate that our method significantly outperforms the state-of-the-art, achieving better spoof detection performance.

We propose to extract meaning representations from autoregressive language models by considering the distribution of all possible trajectories extending an input text. This strategy is prompt-free, does not require fine-tuning, and is applicable to any pre-trained autoregressive model. Moreover, unlike vector-based representations, distribution-based representations can also model asymmetric relations (e.g., direction of logical entailment, hypernym/hyponym relations) by using algebraic operations between likelihood functions. These ideas are grounded in distributional perspectives on semantics and are connected to standard constructions in automata theory, but to our knowledge they have not been applied to modern language models. We empirically show that the representations obtained from large models align well with human annotations, outperform other zero-shot and prompt-free methods on semantic similarity tasks, and can be used to solve more complex entailment and containment tasks that standard embeddings cannot handle. Finally, we extend our method to represent data from different modalities (e.g., image and text) using multimodal autoregressive models. Our code is available at: https://github.com/tianyu139/meaning-as-trajectories

A crucial requirement for reliable deployment of deep learning models for safety-critical applications is the ability to identify out-of-distribution (OOD) data points, samples which differ from the training data and on which a model might underperform. Previous work has attempted to tackle this problem using uncertainty estimation techniques. However, there is empirical evidence that a large family of these techniques do not detect OOD reliably in classification tasks. This paper gives a theoretical explanation for said experimental findings and illustrates it on synthetic data. We prove that such techniques are not able to reliably identify OOD samples in a classification setting, since their level of confidence is generalized to unseen areas of the feature space. This result stems from the interplay between the representation of ReLU networks as piece-wise affine transformations, the saturating nature of activation functions like softmax, and the most widely-used uncertainty metrics.

We present MELLE, a novel continuous-valued tokens based language modeling approach for text to speech synthesis (TTS). MELLE autoregressively generates continuous mel-spectrogram frames directly from text condition, bypassing the need for vector quantization, which are originally designed for audio compression and sacrifice fidelity compared to mel-spectrograms. Specifically, (i) instead of cross-entropy loss, we apply regression loss with a proposed spectrogram flux loss function to model the probability distribution of the continuous-valued tokens. (ii) we have incorporated variational inference into MELLE to facilitate sampling mechanisms, thereby enhancing the output diversity and model robustness. Experiments demonstrate that, compared to the two-stage codec language models VALL-E and its variants, the single-stage MELLE mitigates robustness issues by avoiding the inherent flaws of sampling discrete codes, achieves superior performance across multiple metrics, and, most importantly, offers a more streamlined paradigm. See https://aka.ms/melle for demos of our work.

Since self-attention layers in Transformers are permutation invariant by design, positional encodings must be explicitly incorporated to enable spatial understanding. However, fixed-size lookup tables used in traditional learnable position embeddings (PEs) limit extrapolation capabilities beyond pre-trained sequence lengths. Expert-designed methods such as ALiBi and RoPE, mitigate this limitation but demand extensive modifications for adapting to new modalities, underscoring fundamental challenges in adaptability and scalability. In this work, we present SeqPE, a unified and fully learnable position encoding framework that represents each n-dimensional position index as a symbolic sequence and employs a lightweight sequential position encoder to learn their embeddings in an end-to-end manner. To regularize SeqPE's embedding space, we introduce two complementary objectives: a contrastive objective that aligns embedding distances with a predefined position-distance function, and a knowledge distillation loss that anchors out-of-distribution position embeddings to in-distribution teacher representations, further enhancing extrapolation performance. Experiments across language modeling, long-context question answering, and 2D image classification demonstrate that SeqPE not only surpasses strong baselines in perplexity, exact match (EM), and accuracy--particularly under context length extrapolation--but also enables seamless generalization to multi-dimensional inputs without requiring manual architectural redesign. We release our code, data, and checkpoints at https://github.com/ghrua/seqpe.

We propose a novel architecture and method of explainable classification with Concept Bottleneck Models (CBMs). While SOTA approaches to Image Classification task work as a black box, there is a growing demand for models that would provide interpreted results. Such a models often learn to predict the distribution over class labels using additional description of this target instances, called concepts. However, existing Bottleneck methods have a number of limitations: their accuracy is lower than that of a standard model and CBMs require an additional set of concepts to leverage. We provide a framework for creating Concept Bottleneck Model from pre-trained multi-modal encoder and new CLIP-like architectures. By introducing a new type of layers known as Concept Bottleneck Layers, we outline three methods for training them: with ell_1-loss, contrastive loss and loss function based on Gumbel-Softmax distribution (Sparse-CBM), while final FC layer is still trained with Cross-Entropy. We show a significant increase in accuracy using sparse hidden layers in CLIP-based bottleneck models. Which means that sparse representation of concepts activation vector is meaningful in Concept Bottleneck Models. Moreover, with our Concept Matrix Search algorithm we can improve CLIP predictions on complex datasets without any additional training or fine-tuning. The code is available at: https://github.com/Andron00e/SparseCBM.

Alignment techniques enable Large Language Models (LLMs) to generate outputs that align with human preferences and play a crucial role in their effectiveness. However, their impact often diminishes when applied to Small Language Models (SLMs), likely due to the limited capacity of these models. Instead of directly applying existing alignment techniques to SLMs, we propose to utilize a well-aligned teacher LLM to guide the alignment process for these models, thereby facilitating the transfer of the teacher's knowledge of human preferences to the student model. To achieve this, we first explore a straightforward approach, Dual-Constrained Knowledge Distillation (DCKD), that employs knowledge distillation with two KL-divergence constraints from the aligned teacher to the unaligned student. To further enhance the student's ability to distinguish between preferred and dispreferred responses, we then propose Advantage-Guided Distillation for Preference Alignment (ADPA), which leverages an advantage function from the aligned teacher to deliver more nuanced, distribution-level reward signals for the student's alignment. Our experimental results show that these two approaches appreciably improve the alignment of SLMs and narrow the performance gap with larger counterparts. Among them, ADPA demonstrates superior performance and achieves even greater effectiveness when integrated with DCKD. Our code is available at https://github.com/SLIT-AI/ADPA.

Numerous capability and safety techniques of Large Language Models (LLMs), including RLHF, automated red-teaming, prompt engineering, and infilling, can be cast as sampling from an unnormalized target distribution defined by a given reward or potential function over the full sequence. In this work, we leverage the rich toolkit of Sequential Monte Carlo (SMC) for these probabilistic inference problems. In particular, we use learned twist functions to estimate the expected future value of the potential at each timestep, which enables us to focus inference-time computation on promising partial sequences. We propose a novel contrastive method for learning the twist functions, and establish connections with the rich literature of soft reinforcement learning. As a complementary application of our twisted SMC framework, we present methods for evaluating the accuracy of language model inference techniques using novel bidirectional SMC bounds on the log partition function. These bounds can be used to estimate the KL divergence between the inference and target distributions in both directions. We apply our inference evaluation techniques to show that twisted SMC is effective for sampling undesirable outputs from a pretrained model (a useful component of harmlessness training and automated red-teaming), generating reviews with varied sentiment, and performing infilling tasks.

Recently, there has been extensive research interest in training deep networks to denoise images without clean reference. However, the representative approaches such as Noise2Noise, Noise2Void, Stein's unbiased risk estimator (SURE), etc. seem to differ from one another and it is difficult to find the coherent mathematical structure. To address this, here we present a novel approach, called Noise2Score, which reveals a missing link in order to unite these seemingly different approaches. Specifically, we show that image denoising problems without clean images can be addressed by finding the mode of the posterior distribution and that the Tweedie's formula offers an explicit solution through the score function (i.e. the gradient of log likelihood). Our method then uses the recent finding that the score function can be stably estimated from the noisy images using the amortized residual denoising autoencoder, the method of which is closely related to Noise2Noise or Nose2Void. Our Noise2Score approach is so universal that the same network training can be used to remove noises from images that are corrupted by any exponential family distributions and noise parameters. Using extensive experiments with Gaussian, Poisson, and Gamma noises, we show that Noise2Score significantly outperforms the state-of-the-art self-supervised denoising methods in the benchmark data set such as (C)BSD68, Set12, and Kodak, etc.

In this paper, we introduce the Diff-Instruct* (DI*), an image data-free approach for building one-step text-to-image generative models that align with human preference while maintaining the ability to generate highly realistic images. We frame human preference alignment as online reinforcement learning using human feedback (RLHF), where the goal is to maximize the reward function while regularizing the generator distribution to remain close to a reference diffusion process. Unlike traditional RLHF approaches, which rely on the KL divergence for regularization, we introduce a novel score-based divergence regularization, which leads to significantly better performances. Although the direct calculation of this preference alignment objective remains intractable, we demonstrate that we can efficiently compute its gradient by deriving an equivalent yet tractable loss function. Remarkably, we used Diff-Instruct* to train a Stable Diffusion-XL-based 1-step model, the 2.6B DI*-SDXL-1step text-to-image model, which can generate images of a resolution of 1024x1024 with only 1 generation step. DI*-SDXL-1step model uses only 1.88% inference time and 29.30% GPU memory cost to outperform 12B FLUX-dev-50step significantly in PickScore, ImageReward, and CLIPScore on Parti prompt benchmark and HPSv2.1 on Human Preference Score benchmark, establishing a new state-of-the-art benchmark of human-preferred 1-step text-to-image generative models. Besides the strong quantitative performances, extensive qualitative comparisons also confirm the advantages of DI* in terms of maintaining diversity, improving image layouts, and enhancing aesthetic colors. We have released our industry-ready model on the homepage: https://github.com/pkulwj1994/diff_instruct_star.

We introduce marginalization models (MaMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling with tractable likelihoods by explicitly modeling all induced marginal distributions. Marginalization models enable fast evaluation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of methods with exact marginal inference, such as autoregressive models (ARMs). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". Unlike previous methods, MaMs support scalable training of any-order generative models for high-dimensional problems under the setting of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized (log) probability function such as energy function or reward function). We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including binary images, language, physical systems, and molecules, for maximum likelihood and energy-based training settings. MaMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MaMs enable any-order generative modeling of high-dimensional problems beyond the capability of previous methods. Code is at https://github.com/PrincetonLIPS/MaM.

There is a long history, as well as a recent explosion of interest, in statistical and generative modeling approaches based on score functions -- derivatives of the log-likelihood of a distribution. In seminal works, Hyv\"arinen proposed vanilla score matching as a way to learn distributions from data by computing an estimate of the score function of the underlying ground truth, and established connections between this method and established techniques like Contrastive Divergence and Pseudolikelihood estimation. It is by now well-known that vanilla score matching has significant difficulties learning multimodal distributions. Although there are various ways to overcome this difficulty, the following question has remained unanswered -- is there a natural way to sample multimodal distributions using just the vanilla score? Inspired by a long line of related experimental works, we prove that the Langevin diffusion with early stopping, initialized at the empirical distribution, and run on a score function estimated from data successfully generates natural multimodal distributions (mixtures of log-concave distributions).

Multi-label classification (MLC) suffers from the inevitable label noise in training data due to the difficulty in annotating various semantic labels in each image. To mitigate the influence of noisy labels, existing methods mainly devote to identifying and correcting the label mistakes via a trained MLC model. However, these methods still involve annoying noisy labels in training, which can result in imprecise recognition of noisy labels and weaken the performance. In this paper, considering that the negative labels are substantially more than positive labels, and most noisy labels are from the negative labels, we directly discard all the negative labels in the dataset, and propose a new method dubbed positive and unlabeled multi-label classification (PU-MLC). By extending positive-unlabeled learning into MLC task, our method trains model with only positive labels and unlabeled data, and introduces adaptive re-balance factor and adaptive temperature coefficient in the loss function to alleviate the catastrophic imbalance in label distribution and over-smoothing of probabilities in training. Furthermore, to capture both local and global dependencies in the image, we also introduce a local-global convolution module, which supplements global information into existing convolution layers with no retraining of backbone required. Our PU-MLC is simple and effective, and it is applicable to both MLC and MLC with partial labels (MLC-PL) tasks. Extensive experiments on MS-COCO and PASCAL VOC datasets demonstrate that our PU-MLC achieves significantly improvements on both MLC and MLC-PL settings with even fewer annotations. Code will be released.

Guided sampling is a vital approach for applying diffusion models in real-world tasks that embeds human-defined guidance during the sampling procedure. This paper considers a general setting where the guidance is defined by an (unnormalized) energy function. The main challenge for this setting is that the intermediate guidance during the diffusion sampling procedure, which is jointly defined by the sampling distribution and the energy function, is unknown and is hard to estimate. To address this challenge, we propose an exact formulation of the intermediate guidance as well as a novel training objective named contrastive energy prediction (CEP) to learn the exact guidance. Our method is guaranteed to converge to the exact guidance under unlimited model capacity and data samples, while previous methods can not. We demonstrate the effectiveness of our method by applying it to offline reinforcement learning (RL). Extensive experiments on D4RL benchmarks demonstrate that our method outperforms existing state-of-the-art algorithms. We also provide some examples of applying CEP for image synthesis to demonstrate the scalability of CEP on high-dimensional data.

We give an improved theoretical analysis of score-based generative modeling. Under a score estimate with small L^2 error (averaged across timesteps), we provide efficient convergence guarantees for any data distribution with second-order moment, by either employing early stopping or assuming smoothness condition on the score function of the data distribution. Our result does not rely on any log-concavity or functional inequality assumption and has a logarithmic dependence on the smoothness. In particular, we show that under only a finite second moment condition, approximating the following in reverse KL divergence in epsilon-accuracy can be done in tilde Oleft(d log (1/delta){epsilon}right) steps: 1) the variance-delta Gaussian perturbation of any data distribution; 2) data distributions with 1/delta-smooth score functions. Our analysis also provides a quantitative comparison between different discrete approximations and may guide the choice of discretization points in practice.

A key component of understanding hand-object interactions is the ability to identify the active object -- the object that is being manipulated by the human hand. In order to accurately localize the active object, any method must reason using information encoded by each image pixel, such as whether it belongs to the hand, the object, or the background. To leverage each pixel as evidence to determine the bounding box of the active object, we propose a pixel-wise voting function. Our pixel-wise voting function takes an initial bounding box as input and produces an improved bounding box of the active object as output. The voting function is designed so that each pixel inside of the input bounding box votes for an improved bounding box, and the box with the majority vote is selected as the output. We call the collection of bounding boxes generated inside of the voting function, the Relational Box Field, as it characterizes a field of bounding boxes defined in relationship to the current bounding box. While our voting function is able to improve the bounding box of the active object, one round of voting is typically not enough to accurately localize the active object. Therefore, we repeatedly apply the voting function to sequentially improve the location of the bounding box. However, since it is known that repeatedly applying a one-step predictor (i.e., auto-regressive processing with our voting function) can cause a data distribution shift, we mitigate this issue using reinforcement learning (RL). We adopt standard RL to learn the voting function parameters and show that it provides a meaningful improvement over a standard supervised learning approach. We perform experiments on two large-scale datasets: 100DOH and MECCANO, improving AP50 performance by 8% and 30%, respectively, over the state of the art.

The kernel thinning (KT) algorithm of Dwivedi and Mackey (2021) compresses a probability distribution more effectively than independent sampling by targeting a reproducing kernel Hilbert space (RKHS) and leveraging a less smooth square-root kernel. Here we provide four improvements. First, we show that KT applied directly to the target RKHS yields tighter, dimension-free guarantees for any kernel, any distribution, and any fixed function in the RKHS. Second, we show that, for analytic kernels like Gaussian, inverse multiquadric, and sinc, target KT admits maximum mean discrepancy (MMD) guarantees comparable to or better than those of square-root KT without making explicit use of a square-root kernel. Third, we prove that KT with a fractional power kernel yields better-than-Monte-Carlo MMD guarantees for non-smooth kernels, like Laplace and Mat\'ern, that do not have square-roots. Fourth, we establish that KT applied to a sum of the target and power kernels (a procedure we call KT+) simultaneously inherits the improved MMD guarantees of power KT and the tighter individual function guarantees of target KT. In our experiments with target KT and KT+, we witness significant improvements in integration error even in 100 dimensions and when compressing challenging differential equation posteriors.

A unified neural network structure is presented for joint 3D object detection and point cloud segmentation in this paper. We leverage rich supervision from both detection and segmentation labels rather than using just one of them. In addition, an extension based on single-stage object detectors is proposed based on the implicit function widely used in 3D scene and object understanding. The extension branch takes the final feature map from the object detection module as input, and produces an implicit function that generates semantic distribution for each point for its corresponding voxel center. We demonstrated the performance of our structure on nuScenes-lidarseg, a large-scale outdoor dataset. Our solution achieves competitive results against state-of-the-art methods in both 3D object detection and point cloud segmentation with little additional computation load compared with object detection solutions. The capability of efficient weakly supervision semantic segmentation of the proposed method is also validated by experiments.

Pretrained language models have achieved state-of-the-art performance when adapted to a downstream NLP task. However, theoretical analysis of these models is scarce and challenging since the pretraining and downstream tasks can be very different. We propose an analysis framework that links the pretraining and downstream tasks with an underlying latent variable generative model of text -- the downstream classifier must recover a function of the posterior distribution over the latent variables. We analyze head tuning (learning a classifier on top of the frozen pretrained model) and prompt tuning in this setting. The generative model in our analysis is either a Hidden Markov Model (HMM) or an HMM augmented with a latent memory component, motivated by long-term dependencies in natural language. We show that 1) under certain non-degeneracy conditions on the HMM, simple classification heads can solve the downstream task, 2) prompt tuning obtains downstream guarantees with weaker non-degeneracy conditions, and 3) our recovery guarantees for the memory-augmented HMM are stronger than for the vanilla HMM because task-relevant information is easier to recover from the long-term memory. Experiments on synthetically generated data from HMMs back our theoretical findings.

To measure the difference between two probability distributions, referred to as the source and target, respectively, we exploit both the chain rule and Bayes' theorem to construct conditional transport (CT), which is constituted by both a forward component and a backward one. The forward CT is the expected cost of moving a source data point to a target one, with their joint distribution defined by the product of the source probability density function (PDF) and a source-dependent conditional distribution, which is related to the target PDF via Bayes' theorem. The backward CT is defined by reversing the direction. The CT cost can be approximated by replacing the source and target PDFs with their discrete empirical distributions supported on mini-batches, making it amenable to implicit distributions and stochastic gradient descent-based optimization. When applied to train a generative model, CT is shown to strike a good balance between mode-covering and mode-seeking behaviors and strongly resist mode collapse. On a wide variety of benchmark datasets for generative modeling, substituting the default statistical distance of an existing generative adversarial network with CT is shown to consistently improve the performance. PyTorch code is provided.

We investigate the expressive power of depth-2 bandlimited random neural networks. A random net is a neural network where the hidden layer parameters are frozen with random assignment, and only the output layer parameters are trained by loss minimization. Using random weights for a hidden layer is an effective method to avoid non-convex optimization in standard gradient descent learning. It has also been adopted in recent deep learning theories. Despite the well-known fact that a neural network is a universal approximator, in this study, we mathematically show that when hidden parameters are distributed in a bounded domain, the network may not achieve zero approximation error. In particular, we derive a new nontrivial approximation error lower bound. The proof utilizes the technique of ridgelet analysis, a harmonic analysis method designed for neural networks. This method is inspired by fundamental principles in classical signal processing, specifically the idea that signals with limited bandwidth may not always be able to perfectly recreate the original signal. We corroborate our theoretical results with various simulation studies, and generally, two main take-home messages are offered: (i) Not any distribution for selecting random weights is feasible to build a universal approximator; (ii) A suitable assignment of random weights exists but to some degree is associated with the complexity of the target function.

We present MotionDiffuser, a diffusion based representation for the joint distribution of future trajectories over multiple agents. Such representation has several key advantages: first, our model learns a highly multimodal distribution that captures diverse future outcomes. Second, the simple predictor design requires only a single L2 loss training objective, and does not depend on trajectory anchors. Third, our model is capable of learning the joint distribution for the motion of multiple agents in a permutation-invariant manner. Furthermore, we utilize a compressed trajectory representation via PCA, which improves model performance and allows for efficient computation of the exact sample log probability. Subsequently, we propose a general constrained sampling framework that enables controlled trajectory sampling based on differentiable cost functions. This strategy enables a host of applications such as enforcing rules and physical priors, or creating tailored simulation scenarios. MotionDiffuser can be combined with existing backbone architectures to achieve top motion forecasting results. We obtain state-of-the-art results for multi-agent motion prediction on the Waymo Open Motion Dataset.

Multimodal Reward Models (MM-RMs) are crucial for aligning Large Language Models (LLMs) with human preferences, particularly as LLMs increasingly interact with multimodal data. However, we find that MM-RMs trained on existing datasets often struggle to generalize to out-of-distribution data due to their reliance on unimodal spurious correlations, primarily text-only shortcuts within the training distribution, which prevents them from leveraging true multimodal reward functions. To address this, we introduce a Shortcut-aware MM-RM learning algorithm that mitigates this issue by dynamically reweighting training samples, shifting the distribution toward better multimodal understanding, and reducing dependence on unimodal spurious correlations. Our experiments demonstrate significant improvements in generalization, downstream task performance, and scalability, establishing a more robust framework for multimodal reward modeling.

While implicit feedback is foundational to modern recommender systems, factors such as human error, uncertainty, and ambiguity in user behavior inevitably introduce significant noise into this feedback, adversely affecting the accuracy and robustness of recommendations. To address this issue, existing methods typically aim to reduce the training weight of noisy feedback or discard it entirely, based on the observation that noisy interactions often exhibit higher losses in the overall loss distribution. However, we identify two key issues: (1) there is a significant overlap between normal and noisy interactions in the overall loss distribution, and (2) this overlap becomes even more pronounced when transitioning from pointwise loss functions (e.g., BCE loss) to pairwise loss functions (e.g., BPR loss). This overlap leads traditional methods to misclassify noisy interactions as normal, and vice versa. To tackle these challenges, we further investigate the loss overlap and find that for a given user, there is a clear distinction between normal and noisy interactions in the user's personal loss distribution. Based on this insight, we propose a resampling strategy to Denoise using the user's Personal Loss distribution, named PLD, which reduces the probability of noisy interactions being optimized. Specifically, during each optimization iteration, we create a candidate item pool for each user and resample the items from this pool based on the user's personal loss distribution, prioritizing normal interactions. Additionally, we conduct a theoretical analysis to validate PLD's effectiveness and suggest ways to further enhance its performance. Extensive experiments conducted on three datasets with varying noise ratios demonstrate PLD's efficacy and robustness.

Explaining deep learning models operating on time series data is crucial in various applications of interest which require interpretable and transparent insights from time series signals. In this work, we investigate this problem from an information theoretic perspective and show that most existing measures of explainability may suffer from trivial solutions and distributional shift issues. To address these issues, we introduce a simple yet practical objective function for time series explainable learning. The design of the objective function builds upon the principle of information bottleneck (IB), and modifies the IB objective function to avoid trivial solutions and distributional shift issues. We further present TimeX++, a novel explanation framework that leverages a parametric network to produce explanation-embedded instances that are both in-distributed and label-preserving. We evaluate TimeX++ on both synthetic and real-world datasets comparing its performance against leading baselines, and validate its practical efficacy through case studies in a real-world environmental application. Quantitative and qualitative evaluations show that TimeX++ outperforms baselines across all datasets, demonstrating a substantial improvement in explanation quality for time series data. The source code is available at https://github.com/zichuan-liu/TimeXplusplus.

The skeleton of a digital image is a compact representation of its topology, geometry, and scale. It has utility in many computer vision applications, such as image description, segmentation, and registration. However, skeletonization has only seen limited use in contemporary deep learning solutions. Most existing skeletonization algorithms are not differentiable, making it impossible to integrate them with gradient-based optimization. Compatible algorithms based on morphological operations and neural networks have been proposed, but their results often deviate from the geometry and topology of the true medial axis. This work introduces the first three-dimensional skeletonization algorithm that is both compatible with gradient-based optimization and preserves an object's topology. Our method is exclusively based on matrix additions and multiplications, convolutional operations, basic non-linear functions, and sampling from a uniform probability distribution, allowing it to be easily implemented in any major deep learning library. In benchmarking experiments, we prove the advantages of our skeletonization algorithm compared to non-differentiable, morphological, and neural-network-based baselines. Finally, we demonstrate the utility of our algorithm by integrating it with two medical image processing applications that use gradient-based optimization: deep-learning-based blood vessel segmentation, and multimodal registration of the mandible in computed tomography and magnetic resonance images.

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta functions. The training of ensembles relies on non-convexity of the loss landscape and random initialization of their individual members, making the resulting posterior approximation uncontrolled. This paper proposes a novel and principled method to tackle this limitation, minimizing an f-divergence between the true posterior and a kernel density estimator (KDE) in a function space. We analyze this objective from a combinatorial point of view, and show that it is submodular with respect to mixture components for any f. Subsequently, we consider the problem of greedy ensemble construction. From the marginal gain on the negative f-divergence, which quantifies an improvement in posterior approximation yielded by adding a new component into the KDE, we derive a novel diversity term for ensemble methods. The performance of our approach is demonstrated on computer vision out-of-distribution detection benchmarks in a range of architectures trained on multiple datasets. The source code of our method is made publicly available at https://github.com/Oulu-IMEDS/greedy_ensembles_training.

International Classification of Disease (ICD) coding procedure which refers to tagging medical notes with diagnosis codes has been shown to be effective and crucial to the billing system in medical sector. Currently, ICD codes are assigned to a clinical note manually which is likely to cause many errors. Moreover, training skilled coders also requires time and human resources. Therefore, automating the ICD code determination process is an important task. With the advancement of artificial intelligence theory and computational hardware, machine learning approach has emerged as a suitable solution to automate this process. In this project, we apply a transformer-based architecture to capture the interdependence among the tokens of a document and then use a code-wise attention mechanism to learn code-specific representations of the entire document. Finally, they are fed to separate dense layers for corresponding code prediction. Furthermore, to handle the imbalance in the code frequency of clinical datasets, we employ a label distribution aware margin (LDAM) loss function. The experimental results on the MIMIC-III dataset show that our proposed model outperforms other baselines by a significant margin. In particular, our best setting achieves a micro-AUC score of 0.923 compared to 0.868 of bidirectional recurrent neural networks. We also show that by using the code-wise attention mechanism, the model can provide more insights about its prediction, and thus it can support clinicians to make reliable decisions. Our code is available online (https://github.com/biplob1ly/TransICD)

We propose Parallel WaveGAN, a distillation-free, fast, and small-footprint waveform generation method using a generative adversarial network. In the proposed method, a non-autoregressive WaveNet is trained by jointly optimizing multi-resolution spectrogram and adversarial loss functions, which can effectively capture the time-frequency distribution of the realistic speech waveform. As our method does not require density distillation used in the conventional teacher-student framework, the entire model can be easily trained. Furthermore, our model is able to generate high-fidelity speech even with its compact architecture. In particular, the proposed Parallel WaveGAN has only 1.44 M parameters and can generate 24 kHz speech waveform 28.68 times faster than real-time on a single GPU environment. Perceptual listening test results verify that our proposed method achieves 4.16 mean opinion score within a Transformer-based text-to-speech framework, which is comparative to the best distillation-based Parallel WaveNet system.

Attention layers -- which map a sequence of inputs to a sequence of outputs -- are core building blocks of the Transformer architecture which has achieved significant breakthroughs in modern artificial intelligence. This paper presents a rigorous theoretical study on the learning and generalization of a single multi-head attention layer, with a sequence of key vectors and a separate query vector as input. We consider the random feature setting where the attention layer has a large number of heads, with randomly sampled frozen query and key matrices, and trainable value matrices. We show that such a random-feature attention layer can express a broad class of target functions that are permutation invariant to the key vectors. We further provide quantitative excess risk bounds for learning these target functions from finite samples, using random feature attention with finitely many heads. Our results feature several implications unique to the attention structure compared with existing random features theory for neural networks, such as (1) Advantages in the sample complexity over standard two-layer random-feature networks; (2) Concrete and natural classes of functions that can be learned efficiently by a random-feature attention layer; and (3) The effect of the sampling distribution of the query-key weight matrix (the product of the query and key matrix), where Gaussian random weights with a non-zero mean result in better sample complexities over the zero-mean counterpart for learning certain natural target functions. Experiments on simulated data corroborate our theoretical findings and further illustrate the interplay between the sample size and the complexity of the target function.

Recent approaches build on implicit neural representations (INRs) to propose generative models over function spaces. However, they are computationally costly when dealing with inference tasks, such as missing data imputation, or directly cannot tackle them. In this work, we propose a novel deep generative model, named VAMoH. VAMoH combines the capabilities of modeling continuous functions using INRs and the inference capabilities of Variational Autoencoders (VAEs). In addition, VAMoH relies on a normalizing flow to define the prior, and a mixture of hypernetworks to parametrize the data log-likelihood. This gives VAMoH a high expressive capability and interpretability. Through experiments on a diverse range of data types, such as images, voxels, and climate data, we show that VAMoH can effectively learn rich distributions over continuous functions. Furthermore, it can perform inference-related tasks, such as conditional super-resolution generation and in-painting, as well or better than previous approaches, while being less computationally demanding.

In this paper we argue for the fundamental importance of the value distribution: the distribution of the random return received by a reinforcement learning agent. This is in contrast to the common approach to reinforcement learning which models the expectation of this return, or value. Although there is an established body of literature studying the value distribution, thus far it has always been used for a specific purpose such as implementing risk-aware behaviour. We begin with theoretical results in both the policy evaluation and control settings, exposing a significant distributional instability in the latter. We then use the distributional perspective to design a new algorithm which applies Bellman's equation to the learning of approximate value distributions. We evaluate our algorithm using the suite of games from the Arcade Learning Environment. We obtain both state-of-the-art results and anecdotal evidence demonstrating the importance of the value distribution in approximate reinforcement learning. Finally, we combine theoretical and empirical evidence to highlight the ways in which the value distribution impacts learning in the approximate setting.

We propose a general framework for conditional sampling in PDE-based inverse problems, targeting the recovery of whole solutions from extremely sparse or noisy measurements. This is accomplished by a function-space diffusion model and plug-and-play guidance for conditioning. Our method first trains an unconditional discretization-agnostic denoising model using neural operator architectures. At inference, we refine the samples to satisfy sparse observation data via a gradient-based guidance mechanism. Through rigorous mathematical analysis, we extend Tweedie's formula to infinite-dimensional Hilbert spaces, providing the theoretical foundation for our posterior sampling approach. Our method (FunDPS) accurately captures posterior distributions in function spaces under minimal supervision and severe data scarcity. Across five PDE tasks with only 3% observation, our method achieves an average 32% accuracy improvement over state-of-the-art fixed-resolution diffusion baselines while reducing sampling steps by 4x. Furthermore, multi-resolution fine-tuning ensures strong cross-resolution generalizability. To the best of our knowledge, this is the first diffusion-based framework to operate independently of discretization, offering a practical and flexible solution for forward and inverse problems in the context of PDEs. Code is available at https://github.com/neuraloperator/FunDPS

Zipf's law appears in many application areas but does not have a closed form expression, which may make its use cumbersome. Since it coincides with the truncated version of the Zeta distribution, in this paper we propose three approximate closed form expressions for the truncated Zeta distribution, which may be employed for Zipf's law as well. The three approximations are based on the replacement of the sum occurring in Zipf's law with an integral, and are named respectively the integral approximation, the average integral approximation, and the trapezoidal approximation. While the first one is shown to be of little use, the trapezoidal approximation exhibits an error which is typically lower than 1\%, but is as low as 0.1\% for the range of values of the Zipf parameter below 1.

We consider the problem of approximating a function from L^2 by an element of a given m-dimensional space V_m, associated with some feature map varphi, using evaluations of the function at random points x_1,dots,x_n. After recalling some results on optimal weighted least-squares using independent and identically distributed points, we consider weighted least-squares using projection determinantal point processes (DPP) or volume sampling. These distributions introduce dependence between the points that promotes diversity in the selected features varphi(x_i). We first provide a generalized version of volume-rescaled sampling yielding quasi-optimality results in expectation with a number of samples n = O(mlog(m)), that means that the expected L^2 error is bounded by a constant times the best approximation error in L^2. Also, further assuming that the function is in some normed vector space H continuously embedded in L^2, we further prove that the approximation is almost surely bounded by the best approximation error measured in the H-norm. This includes the cases of functions from L^infty or reproducing kernel Hilbert spaces. Finally, we present an alternative strategy consisting in using independent repetitions of projection DPP (or volume sampling), yielding similar error bounds as with i.i.d. or volume sampling, but in practice with a much lower number of samples. Numerical experiments illustrate the performance of the different strategies.

We present a novel variational framework for performing inference in (neural) stochastic differential equations (SDEs) driven by Markov-approximate fractional Brownian motion (fBM). SDEs offer a versatile tool for modeling real-world continuous-time dynamic systems with inherent noise and randomness. Combining SDEs with the powerful inference capabilities of variational methods, enables the learning of representative function distributions through stochastic gradient descent. However, conventional SDEs typically assume the underlying noise to follow a Brownian motion (BM), which hinders their ability to capture long-term dependencies. In contrast, fractional Brownian motion (fBM) extends BM to encompass non-Markovian dynamics, but existing methods for inferring fBM parameters are either computationally demanding or statistically inefficient. In this paper, building upon the Markov approximation of fBM, we derive the evidence lower bound essential for efficient variational inference of posterior path measures, drawing from the well-established field of stochastic analysis. Additionally, we provide a closed-form expression to determine optimal approximation coefficients. Furthermore, we propose the use of neural networks to learn the drift, diffusion and control terms within our variational posterior, leading to the variational training of neural-SDEs. In this framework, we also optimize the Hurst index, governing the nature of our fractional noise. Beyond validation on synthetic data, we contribute a novel architecture for variational latent video prediction,-an approach that, to the best of our knowledge, enables the first variational neural-SDE application to video perception.

In reinforcement learning and imitation learning, an object of central importance is the state distribution induced by the policy. It plays a crucial role in the policy gradient theorem, and references to it--along with the related state-action distribution--can be found all across the literature. Despite its importance, the state distribution is mostly discussed indirectly and theoretically, rather than being modeled explicitly. The reason being an absence of appropriate density estimation tools. In this work, we investigate applications of a normalizing flow-based model for the aforementioned distributions. In particular, we use a pair of flows coupled through the optimality point of the Donsker-Varadhan representation of the Kullback-Leibler (KL) divergence, for distribution matching based imitation learning. Our algorithm, Coupled Flow Imitation Learning (CFIL), achieves state-of-the-art performance on benchmark tasks with a single expert trajectory and extends naturally to a variety of other settings, including the subsampled and state-only regimes.

We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum Likelihood Estimation (MLE) and has the flexibility of integrating any state-of-the-art probabilistic generative models as long as it can be trained via MLE. FLE can be used for both finite-horizon and infinite-horizon discounted settings where rewards can be multi-dimensional vectors. Our theoretical results show that for both finite-horizon and infinite-horizon discounted settings, FLE can learn distributions that are close to the ground truth under total variation distance and Wasserstein distance, respectively. Our theoretical results hold under the conditions that the offline data covers the test policy's traces and that the supervised learning MLE procedures succeed. Experimentally, we demonstrate the performance of FLE with two generative models, Gaussian mixture models and diffusion models. For the multi-dimensional reward setting, FLE with diffusion models is capable of estimating the complicated distribution of the return of a test policy.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

In contrast to classical reinforcement learning, distributional reinforcement learning algorithms aim to learn the distribution of returns rather than their expected value. Since the nature of the return distribution is generally unknown a priori or arbitrarily complex, a common approach finds approximations within a set of representable, parametric distributions. Typically, this involves a projection of the unconstrained distribution onto the set of simplified distributions. We argue that this projection step entails a strong inductive bias when coupled with neural networks and gradient descent, thereby profoundly impacting the generalization behavior of learned models. In order to facilitate reliable uncertainty estimation through diversity, this work studies the combination of several different projections and representations in a distributional ensemble. We establish theoretical properties of such projection ensembles and derive an algorithm that uses ensemble disagreement, measured by the average 1-Wasserstein distance, as a bonus for deep exploration. We evaluate our algorithm on the behavior suite benchmark and find that diverse projection ensembles lead to significant performance improvements over existing methods on a wide variety of tasks with the most pronounced gains in directed exploration problems.

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

According to the generalized Polya theorem, the Gaussian distribution on the real line is characterized by the property of equidistribution of a monomial and a linear form of independent identically distributed random variables. We give a complete description of a-adic solenoids for which an analog of this theorem is true. The proof of the main theorem is reduced to solving some functional equation in the class of continuous positive definite functions on the character group of an a-adic solenoid

As black-box models increasingly power high-stakes applications, a variety of data-driven explanation methods have been introduced. Meanwhile, machine learning models are constantly challenged by distributional shifts. A question naturally arises: Are data-driven explanations robust against out-of-distribution data? Our empirical results show that even though predict correctly, the model might still yield unreliable explanations under distributional shifts. How to develop robust explanations against out-of-distribution data? To address this problem, we propose an end-to-end model-agnostic learning framework Distributionally Robust Explanations (DRE). The key idea is, inspired by self-supervised learning, to fully utilizes the inter-distribution information to provide supervisory signals for the learning of explanations without human annotation. Can robust explanations benefit the model's generalization capability? We conduct extensive experiments on a wide range of tasks and data types, including classification and regression on image and scientific tabular data. Our results demonstrate that the proposed method significantly improves the model's performance in terms of explanation and prediction robustness against distributional shifts.

We introduce a general, flexible, parametric survival modelling framework which encompasses key shapes of hazard function (constant, increasing, decreasing, up-then-down, down-then-up), various common survival distributions (log-logistic, Burr type XII, Weibull, Gompertz), and includes defective distributions (i.e., cure models). This generality is achieved using four basic distributional parameters: two scale-type parameters and two shape parameters. Generalising to covariate dependence, the scale-type regression components correspond to accelerated failure time (AFT) and proportional hazards (PH) models. Therefore, this general formulation unifies the most popular survival models which allows us to consider the practical value of possible modelling choices for survival data. Furthermore, in line with our proposed flexible baseline distribution, we advocate the use of multi-parameter regression in which more than one distributional parameter depends on covariates - rather than the usual convention of having a single covariate-dependent (scale) parameter. While many choices are available, we suggest introducing covariates through just one or other of the two scale parameters, which covers AFT and PH models, in combination with a `power' shape parameter, which allows for more complex non-AFT/non-PH effects, while the other shape parameter remains covariate-independent, and handles automatic selection of the baseline distribution. We explore inferential issues in simulations, both with and without a covariate, with particular focus on evidence concerning the need, or otherwise, to include both AFT and PH parameters. We illustrate the efficacy of our modelling framework by investigating differences between treatment groups using data from a lung cancer study and a melanoma study. Censoring is accommodated throughout.

While Bayesian inference provides a principled framework for reasoning under uncertainty, its widespread adoption is limited by the intractability of exact posterior computation, necessitating the use of approximate inference. However, existing methods are often computationally expensive, or demand costly retraining when priors change, limiting their utility, particularly in sequential inference problems such as real-time sensor fusion. To address these challenges, we introduce the Distribution Transformer -- a novel architecture that can learn arbitrary distribution-to-distribution mappings. Our method can be trained to map a prior to the corresponding posterior, conditioned on some dataset -- thus performing approximate Bayesian inference. Our novel architecture represents a prior distribution as a (universally-approximating) Gaussian Mixture Model (GMM), and transforms it into a GMM representation of the posterior. The components of the GMM attend to each other via self-attention, and to the datapoints via cross-attention. We demonstrate that Distribution Transformers both maintain flexibility to vary the prior, and significantly reduces computation times-from minutes to milliseconds-while achieving log-likelihood performance on par with or superior to existing approximate inference methods across tasks such as sequential inference, quantum system parameter inference, and Gaussian Process predictive posterior inference with hyperpriors.

Bayesian neural networks (BNNs) have been an important framework in the study of uncertainty quantification. Deterministic variational inference, one of the inference methods, utilizes moment propagation to compute the predictive distributions and objective functions. Unfortunately, deriving the moments requires computationally expensive Taylor expansion in nonlinear functions, such as a rectified linear unit (ReLU) or a sigmoid function. Therefore, a new nonlinear function that realizes faster moment propagation than conventional functions is required. In this paper, we propose a novel nonlinear function named moment propagating-Gaussian error linear unit (MP-GELU) that enables the fast derivation of first and second moments in BNNs. MP-GELU enables the analytical computation of moments by applying nonlinearity to the input statistics, thereby reducing the computationally expensive calculations required for nonlinear functions. In empirical experiments on regression tasks, we observed that the proposed MP-GELU provides higher prediction accuracy and better quality of uncertainty with faster execution than those of ReLU-based BNNs.

In machine learning, generalization against distribution shifts -- where deployment conditions diverge from the training scenarios -- is crucial, particularly in fields like climate modeling, biomedicine, and autonomous driving. The emergence of foundation models, distinguished by their extensive pretraining and task versatility, has led to an increased interest in their adaptability to distribution shifts. GPT-4V(ision) acts as the most advanced publicly accessible multimodal foundation model, with extensive applications across various domains, including anomaly detection, video understanding, image generation, and medical diagnosis. However, its robustness against data distributions remains largely underexplored. Addressing this gap, this study rigorously evaluates GPT-4V's adaptability and generalization capabilities in dynamic environments, benchmarking against prominent models like CLIP and LLaVA. We delve into GPT-4V's zero-shot generalization across 13 diverse datasets spanning natural, medical, and molecular domains. We further investigate its adaptability to controlled data perturbations and examine the efficacy of in-context learning as a tool to enhance its adaptation. Our findings delineate GPT-4V's capability boundaries in distribution shifts, shedding light on its strengths and limitations across various scenarios. Importantly, this investigation contributes to our understanding of how AI foundation models generalize to distribution shifts, offering pivotal insights into their adaptability and robustness. Code is publicly available at https://github.com/jameszhou-gl/gpt-4v-distribution-shift.

We study the problem of temporal-difference-based policy evaluation in reinforcement learning. In particular, we analyse the use of a distributional reinforcement learning algorithm, quantile temporal-difference learning (QTD), for this task. We reach the surprising conclusion that even if a practitioner has no interest in the return distribution beyond the mean, QTD (which learns predictions about the full distribution of returns) may offer performance superior to approaches such as classical TD learning, which predict only the mean return, even in the tabular setting.

We propose a novel framework for incorporating unlabeled data into semi-supervised classification problems, where scenarios involving the minimization of either i) adversarially robust or ii) non-robust loss functions have been considered. Notably, we allow the unlabeled samples to deviate slightly (in total variation sense) from the in-domain distribution. The core idea behind our framework is to combine Distributionally Robust Optimization (DRO) with self-supervised training. As a result, we also leverage efficient polynomial-time algorithms for the training stage. From a theoretical standpoint, we apply our framework on the classification problem of a mixture of two Gaussians in R^d, where in addition to the m independent and labeled samples from the true distribution, a set of n (usually with ngg m) out of domain and unlabeled samples are given as well. Using only the labeled data, it is known that the generalization error can be bounded by proptoleft(d/mright)^{1/2}. However, using our method on both isotropic and non-isotropic Gaussian mixture models, one can derive a new set of analytically explicit and non-asymptotic bounds which show substantial improvement on the generalization error compared to ERM. Our results underscore two significant insights: 1) out-of-domain samples, even when unlabeled, can be harnessed to narrow the generalization gap, provided that the true data distribution adheres to a form of the ``cluster assumption", and 2) the semi-supervised learning paradigm can be regarded as a special case of our framework when there are no distributional shifts. We validate our claims through experiments conducted on a variety of synthetic and real-world datasets.

Physics is based on probabilities as fundamental entities of a mathematical description. Expectation values of observables are computed according to the classical statistical rule. The overall probability distribution for one world covers all times. The quantum formalism arises once one focuses on the evolution of the time-local probabilistic information. Wave functions or the density matrix allow the formulation of a general linear evolution law for classical statistics. The quantum formalism for classical statistics is a powerful tool which allows us to implement for generalized Ising models the momentum observable with the associated Fourier representation. The association of operators to observables permits the computation of expectation values in terms of the density matrix by the usual quantum rule. We show that probabilistic cellular automata are quantum systems in a formulation with discrete time steps and real wave functions. With a complex structure the evolution operator for automata can be expressed in terms of a Hamiltonian involving fermionic creation and annihilation operators. The time-local probabilistic information amounts to a subsystem of the overall probabilistic system which is correlated with its environment consisting of the past and future. Such subsystems typically involve probabilistic observables for which only a probability distribution for their possible measurement values is available. Incomplete statistics does not permit to compute classical correlation functions for arbitrary subsystem-observables. Bell's inequalities are not generally applicable.

Distribution inference, sometimes called property inference, infers statistical properties about a training set from access to a model trained on that data. Distribution inference attacks can pose serious risks when models are trained on private data, but are difficult to distinguish from the intrinsic purpose of statistical machine learning -- namely, to produce models that capture statistical properties about a distribution. Motivated by Yeom et al.'s membership inference framework, we propose a formal definition of distribution inference attacks that is general enough to describe a broad class of attacks distinguishing between possible training distributions. We show how our definition captures previous ratio-based property inference attacks as well as new kinds of attack including revealing the average node degree or clustering coefficient of a training graph. To understand distribution inference risks, we introduce a metric that quantifies observed leakage by relating it to the leakage that would occur if samples from the training distribution were provided directly to the adversary. We report on a series of experiments across a range of different distributions using both novel black-box attacks and improved versions of the state-of-the-art white-box attacks. Our results show that inexpensive attacks are often as effective as expensive meta-classifier attacks, and that there are surprising asymmetries in the effectiveness of attacks. Code is available at https://github.com/iamgroot42/FormEstDistRisks

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

Machine learning models frequently experience performance drops under distribution shifts. The underlying cause of such shifts may be multiple simultaneous factors such as changes in data quality, differences in specific covariate distributions, or changes in the relationship between label and features. When a model does fail during deployment, attributing performance change to these factors is critical for the model developer to identify the root cause and take mitigating actions. In this work, we introduce the problem of attributing performance differences between environments to distribution shifts in the underlying data generating mechanisms. We formulate the problem as a cooperative game where the players are distributions. We define the value of a set of distributions to be the change in model performance when only this set of distributions has changed between environments, and derive an importance weighting method for computing the value of an arbitrary set of distributions. The contribution of each distribution to the total performance change is then quantified as its Shapley value. We demonstrate the correctness and utility of our method on synthetic, semi-synthetic, and real-world case studies, showing its effectiveness in attributing performance changes to a wide range of distribution shifts.

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a wide variety of geometries or conformations. The resulting distribution on geometries p(x) is known as the Boltzmann distribution, and many molecular properties are expectations computed under this distribution. Generating accurate samples from the Boltzmann distribution is therefore essential for computing these expectations accurately. Traditional sampling-based methods are computationally expensive, and most recent machine learning-based methods have focused on identifying modes in this distribution rather than generating true samples. Generating such samples requires capturing conformational variability, and it has been widely recognized that the majority of conformational variability in molecules arises from rotatable bonds. In this work, we present VonMisesNet, a new graph neural network that captures conformational variability via a variational approximation of rotatable bond torsion angles as a mixture of von Mises distributions. We demonstrate that VonMisesNet can generate conformations for arbitrary molecules in a way that is both physically accurate with respect to the Boltzmann distribution and orders of magnitude faster than existing sampling methods.

Bessel functions are critical in scientific computing for applications such as machine learning, protein structure modeling, and robotics. However, currently, available routines lack precision or fail for certain input ranges, such as when the order v is large, and GPU-specific implementations are limited. We address the precision limitations of current numerical implementations while dramatically improving the runtime. We propose two novel algorithms for computing the logarithm of modified Bessel functions of the first and second kinds by computing intermediate values on a logarithmic scale. Our algorithms are robust and never have issues with underflows or overflows while having relative errors on the order of machine precision, even for inputs where existing libraries fail. In C++/CUDA, our algorithms have median and maximum speedups of 45x and 6150x for GPU and 17x and 3403x for CPU, respectively, over the ranges of inputs and third-party libraries tested. Compared to SciPy, the algorithms have median and maximum speedups of 77x and 300x for GPU and 35x and 98x for CPU, respectively, over the tested inputs. The ability to robustly compute a solution and the low relative errors allow us to fit von Mises-Fisher, vMF, distributions to high-dimensional neural network features. This is, e.g., relevant for uncertainty quantification in metric learning. We obtain image feature data by processing CIFAR10 training images with the convolutional layers of a pre-trained ResNet50. We successfully fit vMF distributions to 2048-, 8192-, and 32768-dimensional image feature data using our algorithms. Our approach provides fast and accurate results while existing implementations in SciPy and mpmath fail to fit successfully. Our approach is readily implementable on GPUs, and we provide a fast open-source implementation alongside this paper.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

Wasserstein gradient flow has emerged as a promising approach to solve optimization problems over the space of probability distributions. A recent trend is to use the well-known JKO scheme in combination with input convex neural networks to numerically implement the proximal step. The most challenging step, in this setup, is to evaluate functions involving density explicitly, such as entropy, in terms of samples. This paper builds on the recent works with a slight but crucial difference: we propose to utilize a variational formulation of the objective function formulated as maximization over a parametric class of functions. Theoretically, the proposed variational formulation allows the construction of gradient flows directly for empirical distributions with a well-defined and meaningful objective function. Computationally, this approach replaces the computationally expensive step in existing methods, to handle objective functions involving density, with inner loop updates that only require a small batch of samples and scale well with the dimension. The performance and scalability of the proposed method are illustrated with the aid of several numerical experiments involving high-dimensional synthetic and real datasets.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

This paper studies Kernel density estimation for a high-dimensional distribution rho(x). Traditional approaches have focused on the limit of large number of data points n and fixed dimension d. We analyze instead the regime where both the number n of data points y_i and their dimensionality d grow with a fixed ratio alpha=(log n)/d. Our study reveals three distinct statistical regimes for the kernel-based estimate of the density hat rho_h^{D}(x)=1{n h^d}sum_{i=1}^n Kleft(x-y_i{h}right), depending on the bandwidth h: a classical regime for large bandwidth where the Central Limit Theorem (CLT) holds, which is akin to the one found in traditional approaches. Below a certain value of the bandwidth, h_{CLT}(alpha), we find that the CLT breaks down. The statistics of hat rho_h^{D}(x) for a fixed x drawn from rho(x) is given by a heavy-tailed distribution (an alpha-stable distribution). In particular below a value h_G(alpha), we find that hat rho_h^{D}(x) is governed by extreme value statistics: only a few points in the database matter and give the dominant contribution to the density estimator. We provide a detailed analysis for high-dimensional multivariate Gaussian data. We show that the optimal bandwidth threshold based on Kullback-Leibler divergence lies in the new statistical regime identified in this paper. Our findings reveal limitations of classical approaches, show the relevance of these new statistical regimes, and offer new insights for Kernel density estimation in high-dimensional settings.

In this paper, we study the infinite-depth limit of finite-width residual neural networks with random Gaussian weights. With proper scaling, we show that by fixing the width and taking the depth to infinity, the pre-activations converge in distribution to a zero-drift diffusion process. Unlike the infinite-width limit where the pre-activation converge weakly to a Gaussian random variable, we show that the infinite-depth limit yields different distributions depending on the choice of the activation function. We document two cases where these distributions have closed-form (different) expressions. We further show an intriguing change of regime phenomenon of the post-activation norms when the width increases from 3 to 4. Lastly, we study the sequential limit infinite-depth-then-infinite-width and compare it with the more commonly studied infinite-width-then-infinite-depth limit.

When the performance of a machine learning model varies over groups defined by sensitive attributes (e.g., gender or ethnicity), the performance disparity can be expressed in terms of the probability distributions of the input and output variables over each group. In this paper, we exploit this fact to reduce the disparate impact of a fixed classification model over a population of interest. Given a black-box classifier, we aim to eliminate the performance gap by perturbing the distribution of input variables for the disadvantaged group. We refer to the perturbed distribution as a counterfactual distribution, and characterize its properties for common fairness criteria. We introduce a descent algorithm to learn a counterfactual distribution from data. We then discuss how the estimated distribution can be used to build a data preprocessor that can reduce disparate impact without training a new model. We validate our approach through experiments on real-world datasets, showing that it can repair different forms of disparity without a significant drop in accuracy.

Many real-world problems require reasoning across multiple scales, demanding models which operate not on single data points, but on entire distributions. We introduce generative distribution embeddings (GDE), a framework that lifts autoencoders to the space of distributions. In GDEs, an encoder acts on sets of samples, and the decoder is replaced by a generator which aims to match the input distribution. This framework enables learning representations of distributions by coupling conditional generative models with encoder networks which satisfy a criterion we call distributional invariance. We show that GDEs learn predictive sufficient statistics embedded in the Wasserstein space, such that latent GDE distances approximately recover the W_2 distance, and latent interpolation approximately recovers optimal transport trajectories for Gaussian and Gaussian mixture distributions. We systematically benchmark GDEs against existing approaches on synthetic datasets, demonstrating consistently stronger performance. We then apply GDEs to six key problems in computational biology: learning representations of cell populations from lineage-tracing data (150K cells), predicting perturbation effects on single-cell transcriptomes (1M cells), predicting perturbation effects on cellular phenotypes (20M single-cell images), modeling tissue-specific DNA methylation patterns (253M sequences), designing synthetic yeast promoters (34M sequences), and spatiotemporal modeling of viral protein sequences (1M sequences).

Generating functions, which are widely used in combinatorics and probability theory, encode function values into the coefficients of a polynomial. In this paper, we explore their use as a tractable probabilistic model, and propose probabilistic generating circuits (PGCs) for their efficient representation. PGCs are strictly more expressive efficient than many existing tractable probabilistic models, including determinantal point processes (DPPs), probabilistic circuits (PCs) such as sum-product networks, and tractable graphical models. We contend that PGCs are not just a theoretical framework that unifies vastly different existing models, but also show great potential in modeling realistic data. We exhibit a simple class of PGCs that are not trivially subsumed by simple combinations of PCs and DPPs, and obtain competitive performance on a suite of density estimation benchmarks. We also highlight PGCs' connection to the theory of strongly Rayleigh distributions.

We explore a generative machine learning-based approach for estimating multi-dimensional probability density functions (PDFs) in a target sample using a statistically independent but related control sample - a common challenge in particle physics data analysis. The generative model must accurately reproduce individual observable distributions while preserving the correlations between them, based on the input multidimensional distribution from the control sample. Here we present a conditional normalizing flow model (CNF) based on a chain of bijectors which learns to transform unpaired simulation events to data events. We assess the performance of the CNF model in the context of LHC Higgs to diphoton analysis, where we use the CNF model to convert a Monte Carlo diphoton sample to one that models data. We show that the CNF model can accurately model complex data distributions and correlations. We also leverage the recently popularized Modified Differential Multiplier Method (MDMM) to improve the convergence of our model and assign physical meaning to usually arbitrary loss-function parameters.

We study the problem of multi-task learning under user-level differential privacy, in which n users contribute data to m tasks, each involving a subset of users. One important aspect of the problem, that can significantly impact quality, is the distribution skew among tasks. Certain tasks may have much fewer data samples than others, making them more susceptible to the noise added for privacy. It is natural to ask whether algorithms can adapt to this skew to improve the overall utility. We give a systematic analysis of the problem, by studying how to optimally allocate a user's privacy budget among tasks. We propose a generic algorithm, based on an adaptive reweighting of the empirical loss, and show that when there is task distribution skew, this gives a quantifiable improvement of excess empirical risk. Experimental studies on recommendation problems that exhibit a long tail of small tasks, demonstrate that our methods significantly improve utility, achieving the state of the art on two standard benchmarks.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

Ocean scientists have been collecting visual data to study marine organisms for decades. These images and videos are extremely valuable both for basic science and environmental monitoring tasks. There are tools for automatically processing these data, but none that are capable of handling the extreme variability in sample populations, image quality, and habitat characteristics that are common in visual sampling of the ocean. Such distribution shifts can occur over very short physical distances and in narrow time windows. Creating models that are able to recognize when an image or video sequence contains a new organism, an unusual collection of animals, or is otherwise out-of-sample is critical to fully leverage visual data in the ocean. The FathomNet2023 competition dataset presents a realistic scenario where the set of animals in the target data differs from the training data. The challenge is both to identify the organisms in a target image and assess whether it is out-of-sample.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

The binary sum-of-digits function s returns the number of ones in the binary expansion of a nonnegative integer. Cusick's Hamming weight conjecture states that, for all integers tgeq 0, the set of nonnegative integers n such that s(n+t)geq s(n) has asymptotic density strictly larger than 1/2. We are concerned with the block-additive function r returning the number of (overlapping) occurrences of the block 11 in the binary expansion of n. The main result of this paper is a central limit-type theorem for the difference r(n+t)-r(n): the corresponding probability function is uniformly close to a Gaussian, where the uniform error tends to 0 as the number of blocks of ones in the binary expansion of t tends to infty.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

The infinitely wide neural network has been proven a useful and manageable mathematical model that enables the understanding of many phenomena appearing in deep learning. One example is the convergence of random deep networks to Gaussian processes that allows a rigorous analysis of the way the choice of activation function and network weights impacts the training dynamics. In this paper, we extend the seminal proof of Matthews et al. (2018) to a larger class of initial weight distributions (which we call PSEUDO-IID), including the established cases of IID and orthogonal weights, as well as the emerging low-rank and structured sparse settings celebrated for their computational speed-up benefits. We show that fully-connected and convolutional networks initialized with PSEUDO-IID distributions are all effectively equivalent up to their variance. Using our results, one can identify the Edge-of-Chaos for a broader class of neural networks and tune them at criticality in order to enhance their training. Moreover, they enable the posterior distribution of Bayesian Neural Networks to be tractable across these various initialization schemes.

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness in real-world settings.

It is well known that accurate probabilistic predictors can be trained through empirical risk minimisation with proper scoring rules as loss functions. While such learners capture so-called aleatoric uncertainty of predictions, various machine learning methods have recently been developed with the goal to let the learner also represent its epistemic uncertainty, i.e., the uncertainty caused by a lack of knowledge and data. An emerging branch of the literature proposes the use of a second-order learner that provides predictions in terms of distributions on probability distributions. However, recent work has revealed serious theoretical shortcomings for second-order predictors based on loss minimisation. In this paper, we generalise these findings and prove a more fundamental result: There seems to be no loss function that provides an incentive for a second-order learner to faithfully represent its epistemic uncertainty in the same manner as proper scoring rules do for standard (first-order) learners. As a main mathematical tool to prove this result, we introduce the generalised notion of second-order scoring rules.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

This paper studies the scale and redshift variation of density and velocity distributions in self-gravitating collisionless dark matter flow by a halo-based non-projection approach. All particles are divided into halo and out-of-halo particles for redshift variation of distributions. Without projecting particle fields onto a structured grid, the scale variation is analyzed by identifying all particle pairs on different scales r. We demonstrate that: i) Delaunay tessellation can be used to reconstruct the density field. The density correlation, spectrum, and dispersion functions were obtained, modeled, and compared with the N-body simulation; ii) the velocity distributions are symmetric on both small and large scales and are non-symmetric with a negative skewness on intermediate scales due to the inverse energy cascade at a constant rate varepsilon_u; iii) On small scales, the even order moments of pairwise velocity Delta u_L follow a two-thirds law (-varepsilon_ur)^{2/3}, while the odd order moments follow a linear scaling langle(Delta u_L)^{2n+1}rangle=(2n+1)langle(Delta u_L)^{2n}ranglelangleDelta u_Lrangler; iv) The scale variation of the velocity distributions was studied for longitudinal velocities u_L or u_L^{'}, pairwise velocity (velocity difference) Delta u_L=u_L^{'}-u_L and velocity sum Sigma u_L=u^{'}_L+u_L. Fully developed velocity fields are never Gaussian on any scale, despite that they can initially be Gaussian; v) On small scales, u_L and Sigma u_L can be modeled by a X distribution to maximize the system entropy; vi) On large scales, Delta u_L and Sigma u_L can be modeled by a logistic or a X distribution; vii) the redshift variation of the velocity distributions follows the evolution of the X distribution involving a shape parameter alpha(z) decreasing with time.

Learning the tail behavior of a distribution is a notoriously difficult problem. By definition, the number of samples from the tail is small, and deep generative models, such as normalizing flows, tend to concentrate on learning the body of the distribution. In this paper, we focus on improving the ability of normalizing flows to correctly capture the tail behavior and, thus, form more accurate models. We prove that the marginal tailedness of an autoregressive flow can be controlled via the tailedness of the marginals of its base distribution. This theoretical insight leads us to a novel type of flows based on flexible base distributions and data-driven linear layers. An empirical analysis shows that the proposed method improves on the accuracy -- especially on the tails of the distribution -- and is able to generate heavy-tailed data. We demonstrate its application on a weather and climate example, in which capturing the tail behavior is essential.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multi-task learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors' estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty on both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performances when dealing with group-structured data. The model handles irregular grid of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real datasets. The overall algorithm, called MagmaClust, is publicly available as an R package.

We present Neural Autoregressive Distribution Estimation (NADE) models, which are neural network architectures applied to the problem of unsupervised distribution and density estimation. They leverage the probability product rule and a weight sharing scheme inspired from restricted Boltzmann machines, to yield an estimator that is both tractable and has good generalization performance. We discuss how they achieve competitive performance in modeling both binary and real-valued observations. We also present how deep NADE models can be trained to be agnostic to the ordering of input dimensions used by the autoregressive product rule decomposition. Finally, we also show how to exploit the topological structure of pixels in images using a deep convolutional architecture for NADE.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Mixed Integer Linear Programming (MILP) is a fundamental tool for modeling combinatorial optimization problems. Recently, a growing body of research has used machine learning to accelerate MILP solving. Despite the increasing popularity of this approach, there is a lack of a common repository that provides distributions of similar MILP instances across different domains, at different hardness levels, with standardized test sets. In this paper, we introduce Distributional MIPLIB, a multi-domain library of problem distributions for advancing ML-guided MILP methods. We curate MILP distributions from existing work in this area as well as real-world problems that have not been used, and classify them into different hardness levels. It will facilitate research in this area by enabling comprehensive evaluation on diverse and realistic domains. We empirically illustrate the benefits of using Distributional MIPLIB as a research vehicle in two ways. We evaluate the performance of ML-guided variable branching on previously unused distributions to identify potential areas for improvement. Moreover, we propose to learn branching policies from a mix of distributions, demonstrating that mixed distributions achieve better performance compared to homogeneous distributions when there is limited data and generalize well to larger instances. The dataset is publicly available at https://sites.google.com/usc.edu/distributional-miplib/home.

We study a setting of collecting and learning from private data distributed across end users. In the shuffled model of differential privacy, the end users partially protect their data locally before sharing it, and their data is also anonymized during its collection to enhance privacy. This model has recently become a prominent alternative to central DP, which requires full trust in a central data curator, and local DP, where fully local data protection takes a steep toll on downstream accuracy. Our main technical result is a shuffled DP protocol for privately estimating the kernel density function of a distributed dataset, with accuracy essentially matching central DP. We use it to privately learn a classifier from the end user data, by learning a private density function per class. Moreover, we show that the density function itself can recover the semantic content of its class, despite having been learned in the absence of any unprotected data. Our experiments show the favorable downstream performance of our approach, and highlight key downstream considerations and trade-offs in a practical ML deployment of shuffled DP.

We study the class of location-scale or heteroscedastic noise models (LSNMs), in which the effect Y can be written as a function of the cause X and a noise source N independent of X, which may be scaled by a positive function g over the cause, i.e., Y = f(X) + g(X)N. Despite the generality of the model class, we show the causal direction is identifiable up to some pathological cases. To empirically validate these theoretical findings, we propose two estimators for LSNMs: an estimator based on (non-linear) feature maps, and one based on neural networks. Both model the conditional distribution of Y given X as a Gaussian parameterized by its natural parameters. When the feature maps are correctly specified, we prove that our estimator is jointly concave, and a consistent estimator for the cause-effect identification task. Although the the neural network does not inherit those guarantees, it can fit functions of arbitrary complexity, and reaches state-of-the-art performance across benchmarks.

Diffusion models are generative models that have recently demonstrated impressive performances in terms of sampling quality and density estimation in high dimensions. They rely on a forward continuous diffusion process and a backward continuous denoising process, which can be described by a time-dependent vector field and is used as a generative model. In the original formulation of the diffusion model, this vector field is assumed to be the score function (i.e. it is the gradient of the log-probability at a given time in the diffusion process). Curiously, on the practical side, most studies on diffusion models implement this vector field as a neural network function and do not constrain it be the gradient of some energy function (that is, most studies do not constrain the vector field to be conservative). Even though some studies investigated empirically whether such a constraint will lead to a performance gain, they lead to contradicting results and failed to provide analytical results. Here, we provide three analytical results regarding the extent of the modeling freedom of this vector field. {Firstly, we propose a novel decomposition of vector fields into a conservative component and an orthogonal component which satisfies a given (gauge) freedom. Secondly, from this orthogonal decomposition, we show that exact density estimation and exact sampling is achieved when the conservative component is exactly equals to the true score and therefore conservativity is neither necessary nor sufficient to obtain exact density estimation and exact sampling. Finally, we show that when it comes to inferring local information of the data manifold, constraining the vector field to be conservative is desirable.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

In physics and engineering literature, the distribution of the excursion-above-zero time distribution (exceedance distribution) for a stationary Gaussian process has been approximated by a stationary switching process with independently distributed switching times. The approach matched the covariance of the clipped Gaussian process with the one for the stationary switching process and the distribution of the latter was used as the so-called independent interval approximation (IIA). The approach successfully assessed the persistency exponent for many physically important processes but left an unanswered question when such an approach leads to a mathematically meaningful and proper exceedance distribution. Here we address this question by proposing an alternative matching of the expected values of the clipped Slepian process and the corresponding switched process initiated at the origin. The method has allowed resolving the mathematical correctness of the matching method for a large subclass of the Gaussian processes with monotonic covariance, for which we provide a sufficient condition for the validity of the IIA. Within this class, the IIA produces a valid distribution for the excursion time and is represented in an explicit stochastic form that connects directly to the covariance of the underlying Gaussian process. We compare the excursion level distributions as well as the corresponding persistency exponents obtained through the IIA method with numerically computed exact distributions, and the simulated distribution for several important Gaussian models. We also argue that for stationary Gaussian processes with a non-monotonic covariance, the IIA fails and should not be used.

Applying diffusion models in reinforcement learning for long-term planning has gained much attention recently. Several diffusion-based methods have successfully leveraged the modeling capabilities of diffusion for arbitrary distributions. These methods generate subsequent trajectories for planning and have demonstrated significant improvement. However, these methods are limited by their plain base distributions and their overlooking of the diversity of samples, in which different states have different returns. They simply leverage diffusion to learn the distribution of offline dataset, generate the trajectories whose states share the same distribution with the offline dataset. As a result, the probability of these models reaching the high-return states is largely dependent on the dataset distribution. Even equipped with the guidance model, the performance is still suppressed. To address these limitations, in this paper, we propose a novel method called CDiffuser, which devises a return contrast mechanism to pull the states in generated trajectories towards high-return states while pushing them away from low-return states to improve the base distribution. Experiments on 14 commonly used D4RL benchmarks demonstrate the effectiveness of our proposed method.

We formulate a hierarchical rectified flow to model data distributions. It hierarchically couples multiple ordinary differential equations (ODEs) and defines a time-differentiable stochastic process that generates a data distribution from a known source distribution. Each ODE resembles the ODE that is solved in a classic rectified flow, but differs in its domain, i.e., location, velocity, acceleration, etc. Unlike the classic rectified flow formulation, which formulates a single ODE in the location domain and only captures the expected velocity field (sufficient to capture a multi-modal data distribution), the hierarchical rectified flow formulation models the multi-modal random velocity field, acceleration field, etc., in their entirety. This more faithful modeling of the random velocity field enables integration paths to intersect when the underlying ODE is solved during data generation. Intersecting paths in turn lead to integration trajectories that are more straight than those obtained in the classic rectified flow formulation, where integration paths cannot intersect. This leads to modeling of data distributions with fewer neural function evaluations. We empirically verify this on synthetic 1D and 2D data as well as MNIST, CIFAR-10, and ImageNet-32 data. Our code is available at: https://riccizz.github.io/HRF/.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review some basic theory surrounding quantile aggregation and related scoring rules, and contribute a few new results to this literature (for example, the fact that post sorting or post isotonic regression can only improve the weighted interval score). Finally, we provide an extensive suite of empirical comparisons across 34 data sets from two different benchmark repositories.

The robustness of legged locomotion is crucial for quadrupedal robots in challenging terrains. Recently, Reinforcement Learning (RL) has shown promising results in legged locomotion and various methods try to integrate privileged distillation, scene modeling, and external sensors to improve the generalization and robustness of locomotion policies. However, these methods are hard to handle uncertain scenarios such as abrupt terrain changes or unexpected external forces. In this paper, we consider a novel risk-sensitive perspective to enhance the robustness of legged locomotion. Specifically, we employ a distributional value function learned by quantile regression to model the aleatoric uncertainty of environments, and perform risk-averse policy learning by optimizing the worst-case scenarios via a risk distortion measure. Extensive experiments in both simulation environments and a real Aliengo robot demonstrate that our method is efficient in handling various external disturbances, and the resulting policy exhibits improved robustness in harsh and uncertain situations in legged locomotion. Videos are available at https://risk-averse-locomotion.github.io/.

During 2023, two interesting results were proven about the limit behavior of game dynamics: First, it was shown that there is a game for which no dynamics converges to the Nash equilibria. Second, it was shown that the sink equilibria of a game adequately capture the limit behavior of natural game dynamics. These two results have created a need and opportunity to articulate a principled computational theory of the meaning of the game that is based on game dynamics. Given any game in normal form, and any prior distribution of play, we study the problem of computing the asymptotic behavior of a class of natural dynamics called the noisy replicator dynamics as a limit distribution over the sink equilibria of the game. When the prior distribution has pure strategy support, we prove this distribution can be computed efficiently, in near-linear time to the size of the best-response graph. When the distribution can be sampled -- for example, if it is the uniform distribution over all mixed strategy profiles -- we show through experiments that the limit distribution of reasonably large games can be estimated quite accurately through sampling and simulation.

Pre-trained vision-language models (VLMs) have shown impressive performance on various downstream tasks by utilizing knowledge learned from large data. In general, the performance of VLMs on target tasks can be further improved by prompt tuning, which adds context to the input image or text. By leveraging data from target tasks, various prompt-tuning methods have been studied in the literature. A key to prompt tuning is the feature space alignment between two modalities via learnable vectors with model parameters fixed. We observed that the alignment becomes more effective when embeddings of each modality are `well-arranged' in the latent space. Inspired by this observation, we proposed distribution-aware prompt tuning (DAPT) for vision-language models, which is simple yet effective. Specifically, the prompts are learned by maximizing inter-dispersion, the distance between classes, as well as minimizing the intra-dispersion measured by the distance between embeddings from the same class. Our extensive experiments on 11 benchmark datasets demonstrate that our method significantly improves generalizability. The code is available at https://github.com/mlvlab/DAPT.

Recovering a 3D human mesh from a single RGB image is a challenging task due to depth ambiguity and self-occlusion, resulting in a high degree of uncertainty. Meanwhile, diffusion models have recently seen much success in generating high-quality outputs by progressively denoising noisy inputs. Inspired by their capability, we explore a diffusion-based approach for human mesh recovery, and propose a Human Mesh Diffusion (HMDiff) framework which frames mesh recovery as a reverse diffusion process. We also propose a Distribution Alignment Technique (DAT) that injects input-specific distribution information into the diffusion process, and provides useful prior knowledge to simplify the mesh recovery task. Our method achieves state-of-the-art performance on three widely used datasets. Project page: https://gongjia0208.github.io/HMDiff/.

Knowledge distillation aims to learn a lightweight student network from a pre-trained teacher network. In practice, existing knowledge distillation methods are usually infeasible when the original training data is unavailable due to some privacy issues and data management considerations. Therefore, data-free knowledge distillation approaches proposed to collect training instances from the Internet. However, most of them have ignored the common distribution shift between the instances from original training data and webly collected data, affecting the reliability of the trained student network. To solve this problem, we propose a novel method dubbed ``Knowledge Distillation between Different Distributions" (KD^{3}), which consists of three components. Specifically, we first dynamically select useful training instances from the webly collected data according to the combined predictions of teacher network and student network. Subsequently, we align both the weighted features and classifier parameters of the two networks for knowledge memorization. Meanwhile, we also build a new contrastive learning block called MixDistribution to generate perturbed data with a new distribution for instance alignment, so that the student network can further learn a distribution-invariant representation. Intensive experiments on various benchmark datasets demonstrate that our proposed KD^{3} can outperform the state-of-the-art data-free knowledge distillation approaches.

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many important real world datasets, but provide no rigorous notion of predictive uncertainty. Quantifying the confidence of GNN models is difficult due to the dependence between datapoints induced by the graph structure. We leverage recent advances in conformal prediction to construct prediction sets for node classification in inductive learning scenarios. We do this by taking an existing approach for conformal classification that relies on exchangeable data and modifying it by appropriately weighting the conformal scores to reflect the network structure. We show through experiments on standard benchmark datasets using popular GNN models that our approach provides tighter and better calibrated prediction sets than a naive application of conformal prediction.

In crowd counting, each training image contains multiple people, where each person is annotated by a dot. Existing crowd counting methods need to use a Gaussian to smooth each annotated dot or to estimate the likelihood of every pixel given the annotated point. In this paper, we show that imposing Gaussians to annotations hurts generalization performance. Instead, we propose to use Distribution Matching for crowd COUNTing (DM-Count). In DM-Count, we use Optimal Transport (OT) to measure the similarity between the normalized predicted density map and the normalized ground truth density map. To stabilize OT computation, we include a Total Variation loss in our model. We show that the generalization error bound of DM-Count is tighter than that of the Gaussian smoothed methods. In terms of Mean Absolute Error, DM-Count outperforms the previous state-of-the-art methods by a large margin on two large-scale counting datasets, UCF-QNRF and NWPU, and achieves the state-of-the-art results on the ShanghaiTech and UCF-CC50 datasets. DM-Count reduced the error of the state-of-the-art published result by approximately 16%. Code is available at https://github.com/cvlab-stonybrook/DM-Count.

In this work we present a new method for the estimation of Mutual Information (MI) between random variables. Our approach is based on an original interpretation of the Girsanov theorem, which allows us to use score-based diffusion models to estimate the Kullback Leibler divergence between two densities as a difference between their score functions. As a by-product, our method also enables the estimation of the entropy of random variables. Armed with such building blocks, we present a general recipe to measure MI, which unfolds in two directions: one uses conditional diffusion process, whereas the other uses joint diffusion processes that allow simultaneous modelling of two random variables. Our results, which derive from a thorough experimental protocol over all the variants of our approach, indicate that our method is more accurate than the main alternatives from the literature, especially for challenging distributions. Furthermore, our methods pass MI self-consistency tests, including data processing and additivity under independence, which instead are a pain-point of existing methods.

We study a family of loss functions named label-distributionally robust (LDR) losses for multi-class classification that are formulated from distributionally robust optimization (DRO) perspective, where the uncertainty in the given label information are modeled and captured by taking the worse case of distributional weights. The benefits of this perspective are several fold: (i) it provides a unified framework to explain the classical cross-entropy (CE) loss and SVM loss and their variants, (ii) it includes a special family corresponding to the temperature-scaled CE loss, which is widely adopted but poorly understood; (iii) it allows us to achieve adaptivity to the uncertainty degree of label information at an instance level. Our contributions include: (1) we study both consistency and robustness by establishing top-k (forall kgeq 1) consistency of LDR losses for multi-class classification, and a negative result that a top-1 consistent and symmetric robust loss cannot achieve top-k consistency simultaneously for all kgeq 2; (2) we propose a new adaptive LDR loss that automatically adapts the individualized temperature parameter to the noise degree of class label of each instance; (3) we demonstrate stable and competitive performance for the proposed adaptive LDR loss on 7 benchmark datasets under 6 noisy label and 1 clean settings against 13 loss functions, and on one real-world noisy dataset. The code is open-sourced at https://github.com/Optimization-AI/ICML2023_LDR.

Standard methods for detecting discontinuities in conditional means are not applicable to outcomes that are complex, non-Euclidean objects like distributions, networks, or covariance matrices. This article develops a nonparametric test for jumps in conditional means when outcomes lie in a non-Euclidean metric space. Using local Fr\'echet regressionx2014which generalizes standard regression to metric-space valued datax2014the method estimates a mean path on either side of a candidate cutoff, extending existing k-sample tests to a flexible regression setting. Key theoretical contributions include a central limit theorem for the local estimator of the conditional Fr\'echet variance and the asymptotic validity and consistency of the proposed test. Simulations confirm nominal size control and robust power in finite samples. Two applications demonstrate the method's value by revealing effects invisible to scalar-based tests. First, I detect a sharp change in work-from-home compositions at Washington State's income threshold for non-compete enforceability during COVID-19, highlighting remote work's role as a bargaining margin. Second, I find that countries restructure their input-output networks after losing preferential US trade access. These findings underscore that analyzing regression functions within their native metric spaces can reveal structural discontinuities that scalar summaries would miss.

Distribution shifts -- where the training distribution differs from the test distribution -- can substantially degrade the accuracy of machine learning (ML) systems deployed in the wild. Despite their ubiquity in the real-world deployments, these distribution shifts are under-represented in the datasets widely used in the ML community today. To address this gap, we present WILDS, a curated benchmark of 10 datasets reflecting a diverse range of distribution shifts that naturally arise in real-world applications, such as shifts across hospitals for tumor identification; across camera traps for wildlife monitoring; and across time and location in satellite imaging and poverty mapping. On each dataset, we show that standard training yields substantially lower out-of-distribution than in-distribution performance. This gap remains even with models trained by existing methods for tackling distribution shifts, underscoring the need for new methods for training models that are more robust to the types of distribution shifts that arise in practice. To facilitate method development, we provide an open-source package that automates dataset loading, contains default model architectures and hyperparameters, and standardizes evaluations. Code and leaderboards are available at https://wilds.stanford.edu.

Finite symmetric groups S_n are essential in fields such as combinatorics, physics, and chemistry. However, learning a probability distribution over S_n poses significant challenges due to its intractable size and discrete nature. In this paper, we introduce SymmetricDiffusers, a novel discrete diffusion model that simplifies the task of learning a complicated distribution over S_n by decomposing it into learning simpler transitions of the reverse diffusion using deep neural networks. We identify the riffle shuffle as an effective forward transition and provide empirical guidelines for selecting the diffusion length based on the theory of random walks on finite groups. Additionally, we propose a generalized Plackett-Luce (PL) distribution for the reverse transition, which is provably more expressive than the PL distribution. We further introduce a theoretically grounded "denoising schedule" to improve sampling and learning efficiency. Extensive experiments show that our model achieves state-of-the-art or comparable performances on solving tasks including sorting 4-digit MNIST images, jigsaw puzzles, and traveling salesman problems. Our code is released at https://github.com/DSL-Lab/SymmetricDiffusers.

Reinforcement learning (RL) post-training is crucial for LLM alignment and reasoning, but existing policy-based methods, such as PPO and DPO, can fall short of fixing shortcuts inherited from pre-training. In this work, we introduce Qsharp, a value-based algorithm for KL-regularized RL that guides the reference policy using the optimal regularized Q function. We propose to learn the optimal Q function using distributional RL on an aggregated online dataset. Unlike prior value-based baselines that guide the model using unregularized Q-values, our method is theoretically principled and provably learns the optimal policy for the KL-regularized RL problem. Empirically, Qsharp outperforms prior baselines in math reasoning benchmarks while maintaining a smaller KL divergence to the reference policy. Theoretically, we establish a reduction from KL-regularized RL to no-regret online learning, providing the first bounds for deterministic MDPs under only realizability. Thanks to distributional RL, our bounds are also variance-dependent and converge faster when the reference policy has small variance. In sum, our results highlight Qsharp as an effective approach for post-training LLMs, offering both improved performance and theoretical guarantees. The code can be found at https://github.com/jinpz/q_sharp.

Many methods in differentially private model training rely on computing the similarity between a query point (such as public or synthetic data) and private data. We abstract out this common subroutine and study the following fundamental algorithmic problem: Given a similarity function f and a large high-dimensional private dataset X subset R^d, output a differentially private (DP) data structure which approximates sum_{x in X} f(x,y) for any query y. We consider the cases where f is a kernel function, such as f(x,y) = e^{-|x-y|_2^2/sigma^2} (also known as DP kernel density estimation), or a distance function such as f(x,y) = |x-y|_2, among others. Our theoretical results improve upon prior work and give better privacy-utility trade-offs as well as faster query times for a wide range of kernels and distance functions. The unifying approach behind our results is leveraging `low-dimensional structures' present in the specific functions f that we study, using tools such as provable dimensionality reduction, approximation theory, and one-dimensional decomposition of the functions. Our algorithms empirically exhibit improved query times and accuracy over prior state of the art. We also present an application to DP classification. Our experiments demonstrate that the simple methodology of classifying based on average similarity is orders of magnitude faster than prior DP-SGD based approaches for comparable accuracy.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

Feature attribution methods identify which features of an input most influence a model's output. Most widely-used feature attribution methods (such as SHAP, LIME, and Grad-CAM) are "class-dependent" methods in that they generate a feature attribution vector as a function of class. In this work, we demonstrate that class-dependent methods can "leak" information about the selected class, making that class appear more likely than it is. Thus, an end user runs the risk of drawing false conclusions when interpreting an explanation generated by a class-dependent method. In contrast, we introduce "distribution-aware" methods, which favor explanations that keep the label's distribution close to its distribution given all features of the input. We introduce SHAP-KL and FastSHAP-KL, two baseline distribution-aware methods that compute Shapley values. Finally, we perform a comprehensive evaluation of seven class-dependent and three distribution-aware methods on three clinical datasets of different high-dimensional data types: images, biosignals, and text.