Daily Papers

Text Normalization and Semantic Parsing have numerous applications in natural language processing, such as natural language programming, paraphrasing, data augmentation, constructing expert systems, text matching, and more. Despite the prominent achievements of deep learning in Large Language Models (LLMs), the interpretability of neural network architectures is still poor, which affects their credibility and hence limits the deployments of risk-sensitive scenarios. In certain scenario-specific domains with scarce data, rapidly obtaining a large number of supervised learning labels is challenging, and the workload of manually labeling data would be enormous. Catastrophic forgetting in neural networks further leads to low data utilization rates. In situations where swift responses are vital, the density of the model makes local deployment difficult and the response time long, which is not conducive to local applications of these fields. Inspired by the multiplication rule, a principle of combinatorial mathematics, and human thinking patterns, a multilayer framework along with its algorithm, the Digestion Algorithm in Hierarchical Symbolic Forests (DAHSF), is proposed to address these above issues, combining text normalization and semantic parsing workflows. The Chinese Scripting Language "Fire Bunny Intelligent Development Platform V2.0" is an important test and application of the technology discussed in this paper. DAHSF can run locally in scenario-specific domains on little datasets, with model size and memory usage optimized by at least two orders of magnitude, thus improving the execution speed, and possessing a promising optimization outlook.

We introduce a parametric nonlinear transformation that is well-suited for Gaussianizing data from natural images. The data are linearly transformed, and each component is then normalized by a pooled activity measure, computed by exponentiating a weighted sum of rectified and exponentiated components and a constant. We optimize the parameters of the full transformation (linear transform, exponents, weights, constant) over a database of natural images, directly minimizing the negentropy of the responses. The optimized transformation substantially Gaussianizes the data, achieving a significantly smaller mutual information between transformed components than alternative methods including ICA and radial Gaussianization. The transformation is differentiable and can be efficiently inverted, and thus induces a density model on images. We show that samples of this model are visually similar to samples of natural image patches. We demonstrate the use of the model as a prior probability density that can be used to remove additive noise. Finally, we show that the transformation can be cascaded, with each layer optimized using the same Gaussianization objective, thus offering an unsupervised method of optimizing a deep network architecture.

Vision and Language (VL) models offer an effective method for aligning representation spaces of images and text, leading to numerous applications such as cross-modal retrieval, visual question answering, captioning, and more. However, the aligned image-text spaces learned by all the popular VL models are still suffering from the so-called `object bias' - their representations behave as `bags of nouns', mostly ignoring or downsizing the attributes, relations, and states of objects described/appearing in texts/images. Although some great attempts at fixing these `compositional reasoning' issues were proposed in the recent literature, the problem is still far from being solved. In this paper, we uncover two factors limiting the VL models' compositional reasoning performance. These two factors are properties of the paired VL dataset used for finetuning and pre-training the VL model: (i) the caption quality, or in other words `image-alignment', of the texts; and (ii) the `density' of the captions in the sense of mentioning all the details appearing on the image. We propose a fine-tuning approach for automatically treating these factors leveraging a standard VL dataset (CC3M). Applied to CLIP, we demonstrate its significant compositional reasoning performance increase of up to sim27% over the base model, up to sim20% over the strongest baseline, and by 6.7% on average.

We explore the problem of generating minority samples using diffusion models. The minority samples are instances that lie on low-density regions of a data manifold. Generating a sufficient number of such minority instances is important, since they often contain some unique attributes of the data. However, the conventional generation process of the diffusion models mostly yields majority samples (that lie on high-density regions of the manifold) due to their high likelihoods, making themselves ineffective and time-consuming for the minority generating task. In this work, we present a novel framework that can make the generation process of the diffusion models focus on the minority samples. We first highlight that Tweedie's denoising formula yields favorable results for majority samples. The observation motivates us to introduce a metric that describes the uniqueness of a given sample. To address the inherent preference of the diffusion models w.r.t. the majority samples, we further develop minority guidance, a sampling technique that can guide the generation process toward regions with desired likelihood levels. Experiments on benchmark real datasets demonstrate that our minority guidance can greatly improve the capability of generating high-quality minority samples over existing generative samplers. We showcase that the performance benefit of our framework persists even in demanding real-world scenarios such as medical imaging, further underscoring the practical significance of our work. Code is available at https://github.com/soobin-um/minority-guidance.

The favorable performance of Vision Transformers (ViTs) is often attributed to the multi-head self-attention (MSA). The MSA enables global interactions at each layer of a ViT model, which is a contrasting feature against Convolutional Neural Networks (CNNs) that gradually increase the range of interaction across multiple layers. We study the role of the density of the attention. Our preliminary analyses suggest that the spatial interactions of attention maps are close to dense interactions rather than sparse ones. This is a curious phenomenon, as dense attention maps are harder for the model to learn due to steeper softmax gradients around them. We interpret this as a strong preference for ViT models to include dense interaction. We thus manually insert the uniform attention to each layer of ViT models to supply the much needed dense interactions. We call this method Context Broadcasting, CB. We observe that the inclusion of CB reduces the degree of density in the original attention maps and increases both the capacity and generalizability of the ViT models. CB incurs negligible costs: 1 line in your model code, no additional parameters, and minimal extra operations.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

This paper introduces YOLOv8-TO, a novel approach for reverse engineering of topology-optimized structures into interpretable geometric parameters using the YOLOv8 instance segmentation model. Density-based topology optimization methods require post-processing to convert the optimal density distribution into a parametric representation for design exploration and integration with CAD tools. Traditional methods such as skeletonization struggle with complex geometries and require manual intervention. YOLOv8-TO addresses these challenges by training a custom YOLOv8 model to automatically detect and reconstruct structural components from binary density distributions. The model is trained on a diverse dataset of both optimized and random structures generated using the Moving Morphable Components method. A custom reconstruction loss function based on the dice coefficient of the predicted geometry is used to train the new regression head of the model via self-supervised learning. The method is evaluated on test sets generated from different topology optimization methods, including out-of-distribution samples, and compared against a skeletonization approach. Results show that YOLOv8-TO significantly outperforms skeletonization in reconstructing visually and structurally similar designs. The method showcases an average improvement of 13.84% in the Dice coefficient, with peak enhancements reaching 20.78%. The method demonstrates good generalization to complex geometries and fast inference times, making it suitable for integration into design workflows using regular workstations. Limitations include the sensitivity to non-max suppression thresholds. YOLOv8-TO represents a significant advancement in topology optimization post-processing, enabling efficient and accurate reverse engineering of optimized structures for design exploration and manufacturing.

Without writing a single line of code by a human, an example Monte Carlo simulation based application for stochastic dependence modeling with copulas is developed using a state-of-the-art large language model (LLM) fine-tuned for conversations. This includes interaction with ChatGPT in natural language and using mathematical formalism, which, under careful supervision by a human-expert, led to producing a working code in MATLAB, Python and R for sampling from a given copula model, evaluation of the model's density, performing maximum likelihood estimation, optimizing the code for parallel computing for CPUs as well as for GPUs, and visualization of the computed results. In contrast to other emerging studies that assess the accuracy of LLMs like ChatGPT on tasks from a selected area, this work rather investigates ways how to achieve a successful solution of a standard statistical task in a collaboration of a human-expert and artificial intelligence (AI). Particularly, through careful prompt engineering, we separate successful solutions generated by ChatGPT from unsuccessful ones, resulting in a comprehensive list of related pros and cons. It is demonstrated that if the typical pitfalls are avoided, we can substantially benefit from collaborating with an AI partner. For example, we show that if ChatGPT is not able to provide a correct solution due to a lack of or incorrect knowledge, the human-expert can feed it with the correct knowledge, e.g., in the form of mathematical theorems and formulas, and make it to apply the gained knowledge in order to provide a solution that is correct. Such ability presents an attractive opportunity to achieve a programmed solution even for users with rather limited knowledge of programming techniques.

The advancement of large language models (LLMs) for real-world applications hinges critically on enhancing their reasoning capabilities. In this work, we explore the reasoning abilities of large language models (LLMs) through their geometrical understanding. We establish a connection between the expressive power of LLMs and the density of their self-attention graphs. Our analysis demonstrates that the density of these graphs defines the intrinsic dimension of the inputs to the MLP blocks. We demonstrate through theoretical analysis and toy examples that a higher intrinsic dimension implies a greater expressive capacity of the LLM. We further provide empirical evidence linking this geometric framework to recent advancements in methods aimed at enhancing the reasoning capabilities of LLMs.

Deep neural networks (DNNs) trained for image denoising are able to generate high-quality samples with score-based reverse diffusion algorithms. These impressive capabilities seem to imply an escape from the curse of dimensionality, but recent reports of memorization of the training set raise the question of whether these networks are learning the "true" continuous density of the data. Here, we show that two DNNs trained on non-overlapping subsets of a dataset learn nearly the same score function, and thus the same density, when the number of training images is large enough. In this regime of strong generalization, diffusion-generated images are distinct from the training set, and are of high visual quality, suggesting that the inductive biases of the DNNs are well-aligned with the data density. We analyze the learned denoising functions and show that the inductive biases give rise to a shrinkage operation in a basis adapted to the underlying image. Examination of these bases reveals oscillating harmonic structures along contours and in homogeneous regions. We demonstrate that trained denoisers are inductively biased towards these geometry-adaptive harmonic bases since they arise not only when the network is trained on photographic images, but also when it is trained on image classes supported on low-dimensional manifolds for which the harmonic basis is suboptimal. Finally, we show that when trained on regular image classes for which the optimal basis is known to be geometry-adaptive and harmonic, the denoising performance of the networks is near-optimal.

Top-K sparse softmax gating mixture of experts has been widely used for scaling up massive deep-learning architectures without increasing the computational cost. Despite its popularity in real-world applications, the theoretical understanding of that gating function has remained an open problem. The main challenge comes from the structure of the top-K sparse softmax gating function, which partitions the input space into multiple regions with distinct behaviors. By focusing on a Gaussian mixture of experts, we establish theoretical results on the effects of the top-K sparse softmax gating function on both density and parameter estimations. Our results hinge upon defining novel loss functions among parameters to capture different behaviors of the input regions. When the true number of experts k_{ast} is known, we demonstrate that the convergence rates of density and parameter estimations are both parametric on the sample size. However, when k_{ast} becomes unknown and the true model is over-specified by a Gaussian mixture of k experts where k > k_{ast}, our findings suggest that the number of experts selected from the top-K sparse softmax gating function must exceed the total cardinality of a certain number of Voronoi cells associated with the true parameters to guarantee the convergence of the density estimation. Moreover, while the density estimation rate remains parametric under this setting, the parameter estimation rates become substantially slow due to an intrinsic interaction between the softmax gating and expert functions.

In this work, we define a diffusion-based generative model capable of both music synthesis and source separation by learning the score of the joint probability density of sources sharing a context. Alongside the classic total inference tasks (i.e., generating a mixture, separating the sources), we also introduce and experiment on the partial generation task of source imputation, where we generate a subset of the sources given the others (e.g., play a piano track that goes well with the drums). Additionally, we introduce a novel inference method for the separation task based on Dirac likelihood functions. We train our model on Slakh2100, a standard dataset for musical source separation, provide qualitative results in the generation settings, and showcase competitive quantitative results in the source separation setting. Our method is the first example of a single model that can handle both generation and separation tasks, thus representing a step toward general audio models.

Not a day goes by without hearing about the impressive feats of large language models (LLMs), and equally, not a day passes without hearing about their challenges. LLMs are notoriously vulnerable to biases in their dataset, leading to issues such as toxicity. While domain-adaptive training has been employed to mitigate these issues, these techniques often address all model parameters indiscriminately during the repair process, resulting in poor repair quality and reduced model versatility. In this paper, we introduce a novel dynamic slicing-based intent-aware LLM repair strategy, IRepair. This approach selectively targets the most error-prone sections of the model for repair. Specifically, we propose dynamically slicing the model's most sensitive layers that require immediate attention, concentrating repair efforts on those areas. This method enables more effective repairs with potentially less impact on the model's overall performance by altering a smaller portion of the model. We evaluated our technique on three models from the GPT2 and GPT-Neo families, with parameters ranging from 800M to 1.6B, in a toxicity mitigation setup. Our results show that IRepair repairs errors 43.6% more effectively while causing 46% less disruption to general performance compared to the closest baseline, direct preference optimization. Our empirical analysis also reveals that errors are more concentrated in a smaller section of the model, with the top 20% of layers exhibiting 773% more error density than the remaining 80\%. This highlights the need for selective repair. Additionally, we demonstrate that a dynamic selection approach is essential for addressing errors dispersed throughout the model, ensuring a robust and efficient repair.

We introduce a versatile flexible-captioning vision-language model (VLM) capable of generating region-specific descriptions of varying lengths. The model, FlexCap, is trained to produce length-conditioned captions for input bounding boxes, and this allows control over the information density of its output, with descriptions ranging from concise object labels to detailed captions. To achieve this we create large-scale training datasets of image region descriptions of varying length, starting from captioned images. This flexible-captioning capability has several valuable applications. First, FlexCap demonstrates superior performance in dense captioning tasks on the Visual Genome dataset. Second, a visual question answering (VQA) system can be built by employing FlexCap to generate localized descriptions as inputs to a large language model. The resulting system achieves state-of-the-art zero-shot performance on a number of VQA datasets. We also demonstrate a localize-then-describe approach with FlexCap can be better at open-ended object detection than a describe-then-localize approach with other VLMs. We highlight a novel characteristic of FlexCap, which is its ability to extract diverse visual information through prefix conditioning. Finally, we qualitatively demonstrate FlexCap's broad applicability in tasks such as image labeling, object attribute recognition, and visual dialog. Project webpage: https://flex-cap.github.io .

In the real world, the degradation of images taken under haze can be quite complex, where the spatial distribution of haze is varied from image to image. Recent methods adopt deep neural networks to recover clean scenes from hazy images directly. However, due to the paradox caused by the variation of real captured haze and the fixed degradation parameters of the current networks, the generalization ability of recent dehazing methods on real-world hazy images is not ideal.To address the problem of modeling real-world haze degradation, we propose to solve this problem by perceiving and modeling density for uneven haze distribution. We propose a novel Separable Hybrid Attention (SHA) module to encode haze density by capturing features in the orthogonal directions to achieve this goal. Moreover, a density map is proposed to model the uneven distribution of the haze explicitly. The density map generates positional encoding in a semi-supervised way. Such a haze density perceiving and modeling capture the unevenly distributed degeneration at the feature level effectively. Through a suitable combination of SHA and density map, we design a novel dehazing network architecture, which achieves a good complexity-performance trade-off. The extensive experiments on two large-scale datasets demonstrate that our method surpasses all state-of-the-art approaches by a large margin both quantitatively and qualitatively, boosting the best published PSNR metric from 28.53 dB to 33.49 dB on the Haze4k test dataset and from 37.17 dB to 38.41 dB on the SOTS indoor test dataset.

Diffusion models have achieved great success in image generation tasks through iterative noise estimation. However, the heavy denoising process and complex neural networks hinder their low-latency applications in real-world scenarios. Quantization can effectively reduce model complexity, and post-training quantization (PTQ), which does not require fine-tuning, is highly promising in accelerating the denoising process. Unfortunately, we find that due to the highly dynamic distribution of activations in different denoising steps, existing PTQ methods for diffusion models suffer from distribution mismatch issues at both calibration sample level and reconstruction output level, which makes the performance far from satisfactory, especially in low-bit cases. In this paper, we propose Enhanced Distribution Alignment for Post-Training Quantization of Diffusion Models (EDA-DM) to address the above issues. Specifically, at the calibration sample level, we select calibration samples based on the density and diversity in the latent space, thus facilitating the alignment of their distribution with the overall samples; and at the reconstruction output level, we propose Fine-grained Block Reconstruction, which can align the outputs of the quantized model and the full-precision model at different network granularity. Extensive experiments demonstrate that EDA-DM outperforms the existing post-training quantization frameworks in both unconditional and conditional generation scenarios. At low-bit precision, the quantized models with our method even outperform the full-precision models on most datasets.

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.

Scene graph generation (SGG) aims to predict graph-structured descriptions of input images, in the form of objects and relationships between them. This task is becoming increasingly useful for progress at the interface of vision and language. Here, it is important - yet challenging - to perform well on novel (zero-shot) or rare (few-shot) compositions of objects and relationships. In this paper, we identify two key issues that limit such generalization. Firstly, we show that the standard loss used in this task is unintentionally a function of scene graph density. This leads to the neglect of individual edges in large sparse graphs during training, even though these contain diverse few-shot examples that are important for generalization. Secondly, the frequency of relationships can create a strong bias in this task, such that a blind model predicting the most frequent relationship achieves good performance. Consequently, some state-of-the-art models exploit this bias to improve results. We show that such models can suffer the most in their ability to generalize to rare compositions, evaluating two different models on the Visual Genome dataset and its more recent, improved version, GQA. To address these issues, we introduce a density-normalized edge loss, which provides more than a two-fold improvement in certain generalization metrics. Compared to other works in this direction, our enhancements require only a few lines of code and no added computational cost. We also highlight the difficulty of accurately evaluating models using existing metrics, especially on zero/few shots, and introduce a novel weighted metric.

Recent end-to-end multi-object detectors simplify the inference pipeline by removing hand-crafted processes such as non-maximum suppression (NMS). However, during training, they still heavily rely on heuristics and hand-crafted processes which deteriorate the reliability of the predicted confidence score. In this paper, we propose a novel framework to train an end-to-end multi-object detector consisting of only two terms: negative log-likelihood (NLL) and a regularization term. In doing so, the multi-object detection problem is treated as density estimation of the ground truth bounding boxes utilizing a regularized mixture density model. The proposed end-to-end multi-object Detection with a Regularized Mixture Model (D-RMM) is trained by minimizing the NLL with the proposed regularization term, maximum component maximization (MCM) loss, preventing duplicate predictions. Our method reduces the heuristics of the training process and improves the reliability of the predicted confidence score. Moreover, our D-RMM outperforms the previous end-to-end detectors on MS COCO dataset.

Fourier PlenOctrees have shown to be an efficient representation for real-time rendering of dynamic Neural Radiance Fields (NeRF). Despite its many advantages, this method suffers from artifacts introduced by the involved compression when combining it with recent state-of-the-art techniques for training the static per-frame NeRF models. In this paper, we perform an in-depth analysis of these artifacts and leverage the resulting insights to propose an improved representation. In particular, we present a novel density encoding that adapts the Fourier-based compression to the characteristics of the transfer function used by the underlying volume rendering procedure and leads to a substantial reduction of artifacts in the dynamic model. Furthermore, we show an augmentation of the training data that relaxes the periodicity assumption of the compression. We demonstrate the effectiveness of our enhanced Fourier PlenOctrees in the scope of quantitative and qualitative evaluations on synthetic and real-world scenes.

Text-to-video models have recently undergone rapid and substantial advancements. Nevertheless, due to limitations in data and computational resources, achieving efficient generation of long videos with rich motion dynamics remains a significant challenge. To generate high-quality, dynamic, and temporally consistent long videos, this paper presents ARLON, a novel framework that boosts diffusion Transformers with autoregressive models for long video generation, by integrating the coarse spatial and long-range temporal information provided by the AR model to guide the DiT model. Specifically, ARLON incorporates several key innovations: 1) A latent Vector Quantized Variational Autoencoder (VQ-VAE) compresses the input latent space of the DiT model into compact visual tokens, bridging the AR and DiT models and balancing the learning complexity and information density; 2) An adaptive norm-based semantic injection module integrates the coarse discrete visual units from the AR model into the DiT model, ensuring effective guidance during video generation; 3) To enhance the tolerance capability of noise introduced from the AR inference, the DiT model is trained with coarser visual latent tokens incorporated with an uncertainty sampling module. Experimental results demonstrate that ARLON significantly outperforms the baseline OpenSora-V1.2 on eight out of eleven metrics selected from VBench, with notable improvements in dynamic degree and aesthetic quality, while delivering competitive results on the remaining three and simultaneously accelerating the generation process. In addition, ARLON achieves state-of-the-art performance in long video generation. Detailed analyses of the improvements in inference efficiency are presented, alongside a practical application that demonstrates the generation of long videos using progressive text prompts. See demos of ARLON at http://aka.ms/arlon.

Large language models (LLMs) excel in various tasks but face deployment challenges due to hardware constraints. We propose density-aware post-training weight-only quantization (DAQ), which has two stages: 1) density-centric alignment, which identifies the center of high-density weights and centers the dynamic range on this point to align high-density weight regions with floating-point high-precision regions; 2) learnable dynamic range adjustment, which adjusts the dynamic range by optimizing quantization parameters (i.e., scale and zero-point) based on the impact of weights on the model output. Experiments on LLaMA and LLaMA-2 show that DAQ consistently outperforms the best baseline method, reducing perplexity loss by an average of 22.8% on LLaMA and 19.6% on LLaMA-2. Our code is available at https://github.com/LuoYingSong/DAQ.

Transformers are powerful sequence models, but require time and memory that grows quadratically with the sequence length. In this paper we introduce sparse factorizations of the attention matrix which reduce this to O(n n). We also introduce a) a variation on architecture and initialization to train deeper networks, b) the recomputation of attention matrices to save memory, and c) fast attention kernels for training. We call networks with these changes Sparse Transformers, and show they can model sequences tens of thousands of timesteps long using hundreds of layers. We use the same architecture to model images, audio, and text from raw bytes, setting a new state of the art for density modeling of Enwik8, CIFAR-10, and ImageNet-64. We generate unconditional samples that demonstrate global coherence and great diversity, and show it is possible in principle to use self-attention to model sequences of length one million or more.

The strong-field gravity in General Relativity (GR) realized in neutron stars (NSs) renders the Equation of State (EOS) P(varepsilon) of supradense neutron star (NS) matter to be essentially nonlinear and refines the upper bound for phiequiv P/varepsilon to be much smaller than the Special Relativity (SR) requirement with linear EOSs, where P and varepsilon are respectively the pressure and energy density of the system considered. Specifically, a tight bound philesssim0.374 is obtained by anatomizing perturbatively the intrinsic structures of the scaled Tolman--Oppenheimer--Volkoff (TOV) equations without using any input nuclear EOS. New insights gained from this novel analysis provide EOS-model independent constraints on properties (e.g., density profiles of the sound speed squared s^2=d P/dvarepsilon and trace anomaly Delta=1/3-phi) of cold supradense matter in NS cores. Using the gravity-matter duality in theories describing NSs, we investigate the impact of gravity on supradense matter EOS in NSs. In particular, we show that the NS mass M_{NS}, radius R and its compactness xiequiv M_{NS}/R scale with certain combinations of its central pressure and energy density (encapsulating its central EOS). Thus, observational data on these properties of NSs can straightforwardly constrain NS central EOSs without relying on any specific nuclear EOS-model.

The Cambrian explosion of easily accessible pre-trained diffusion models suggests a demand for methods that combine multiple different pre-trained diffusion models without incurring the significant computational burden of re-training a larger combined model. In this paper, we cast the problem of combining multiple pre-trained diffusion models at the generation stage under a novel proposed framework termed superposition. Theoretically, we derive superposition from rigorous first principles stemming from the celebrated continuity equation and design two novel algorithms tailor-made for combining diffusion models in SuperDiff. SuperDiff leverages a new scalable It\^o density estimator for the log likelihood of the diffusion SDE which incurs no additional overhead compared to the well-known Hutchinson's estimator needed for divergence calculations. We demonstrate that SuperDiff is scalable to large pre-trained diffusion models as superposition is performed solely through composition during inference, and also enjoys painless implementation as it combines different pre-trained vector fields through an automated re-weighting scheme. Notably, we show that SuperDiff is efficient during inference time, and mimics traditional composition operators such as the logical OR and the logical AND. We empirically demonstrate the utility of using SuperDiff for generating more diverse images on CIFAR-10, more faithful prompt conditioned image editing using Stable Diffusion, and improved unconditional de novo structure design of proteins. https://github.com/necludov/super-diffusion

In this research. we analyze the potential of Feature Density (HD) as a way to comparatively estimate machine learning (ML) classifier performance prior to training. The goal of the study is to aid in solving the problem of resource-intensive training of ML models which is becoming a serious issue due to continuously increasing dataset sizes and the ever rising popularity of Deep Neural Networks (DNN). The issue of constantly increasing demands for more powerful computational resources is also affecting the environment, as training large-scale ML models are causing alarmingly-growing amounts of CO2, emissions. Our approach 1s to optimize the resource-intensive training of ML models for Natural Language Processing to reduce the number of required experiments iterations. We expand on previous attempts on improving classifier training efficiency with FD while also providing an insight to the effectiveness of various linguistically-backed feature preprocessing methods for dialog classification, specifically cyberbullying detection.

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

We present TraDE, a self-attention-based architecture for auto-regressive density estimation with continuous and discrete valued data. Our model is trained using a penalized maximum likelihood objective, which ensures that samples from the density estimate resemble the training data distribution. The use of self-attention means that the model need not retain conditional sufficient statistics during the auto-regressive process beyond what is needed for each covariate. On standard tabular and image data benchmarks, TraDE produces significantly better density estimates than existing approaches such as normalizing flow estimators and recurrent auto-regressive models. However log-likelihood on held-out data only partially reflects how useful these estimates are in real-world applications. In order to systematically evaluate density estimators, we present a suite of tasks such as regression using generated samples, out-of-distribution detection, and robustness to noise in the training data and demonstrate that TraDE works well in these scenarios.

Recovering camera poses from a set of images is a foundational task in 3D computer vision, which powers key applications such as 3D scene/object reconstructions. Classic methods often depend on feature correspondence, such as keypoints, which require the input images to have large overlap and small viewpoint changes. Such requirements present considerable challenges in scenarios with sparse views. Recent data-driven approaches aim to directly output camera poses, either through regressing the 6DoF camera poses or formulating rotation as a probability distribution. However, each approach has its limitations. On one hand, directly regressing the camera poses can be ill-posed, since it assumes a single mode, which is not true under symmetry and leads to sub-optimal solutions. On the other hand, probabilistic approaches are capable of modeling the symmetry ambiguity, yet they sample the entire space of rotation uniformly by brute-force. This leads to an inevitable trade-off between high sample density, which improves model precision, and sample efficiency that determines the runtime. In this paper, we propose ADen to unify the two frameworks by employing a generator and a discriminator: the generator is trained to output multiple hypotheses of 6DoF camera pose to represent a distribution and handle multi-mode ambiguity, and the discriminator is trained to identify the hypothesis that best explains the data. This allows ADen to combine the best of both worlds, achieving substantially higher precision as well as lower runtime than previous methods in empirical evaluations.

While holding great promise for improving and facilitating healthcare, large language models (LLMs) struggle to produce up-to-date responses on evolving topics due to outdated knowledge or hallucination. Retrieval-augmented generation (RAG) is a pivotal innovation that improves the accuracy and relevance of LLM responses by integrating LLMs with a search engine and external sources of knowledge. However, the quality of RAG responses can be largely impacted by the rank and density of key information in the retrieval results, such as the "lost-in-the-middle" problem. In this work, we aim to improve the robustness and reliability of the RAG workflow in the medical domain. Specifically, we propose a map-reduce strategy, BriefContext, to combat the "lost-in-the-middle" issue without modifying the model weights. We demonstrated the advantage of the workflow with various LLM backbones and on multiple QA datasets. This method promises to improve the safety and reliability of LLMs deployed in healthcare domains.

Recent observations with the James Webb Space Telescope (JWST) have uncovered unexpectedly high cosmic star formation activity in the early Universe, mere hundreds of millions of years after the Big Bang. These observations are often understood to reflect an evolutionary shift in star formation efficiency (SFE) caused by changing galactic conditions during these early epochs. We present FIREbox-HR, a high-resolution, cosmological hydrodynamical simulation from the Feedback in Realistic Environments project, which offers insights into the SFE of galaxies during the first billion years of cosmic time. FIREbox-HR re-simulates the cosmic volume (L = 22.1 cMpc) of the original FIREbox run with eight times higher mass resolution (m_b ~ 7800 M_sun), but with identical physics, down to z ~ 6. FIREbox-HR predicts ultraviolet (UV) luminosity functions in good agreement with available observational data. The simulation also successfully reproduces the observed cosmic UV luminosity density at z ~ 6 - 14, demonstrating that relatively high star formation activity in the early Universe is a natural outcome of the baryonic processes encoded in the FIRE-2 model. According to FIREbox-HR, the SFE - halo mass relation for intermediate mass halos (M_halo ~ 10^9 - 10^11 M_sun) does not significantly evolve with redshift and is only weakly mass-dependent. These properties of the SFE - halo mass relation lead to a larger contribution from lower mass halos at higher z, driving the gradual evolution of the observed cosmic UV luminosity density. A theoretical model based on the SFE - halo mass relation inferred from FIREbox-HR allows us to explore implications for galaxy evolution. Future observations of UV faint galaxies at z > 12 will provide an opportunity to further test these predictions and deepen our understanding of star formation during Cosmic Dawn.

Flow-based generative models are powerful exact likelihood models with efficient sampling and inference. Despite their computational efficiency, flow-based models generally have much worse density modeling performance compared to state-of-the-art autoregressive models. In this paper, we investigate and improve upon three limiting design choices employed by flow-based models in prior work: the use of uniform noise for dequantization, the use of inexpressive affine flows, and the use of purely convolutional conditioning networks in coupling layers. Based on our findings, we propose Flow++, a new flow-based model that is now the state-of-the-art non-autoregressive model for unconditional density estimation on standard image benchmarks. Our work has begun to close the significant performance gap that has so far existed between autoregressive models and flow-based models. Our implementation is available at https://github.com/aravindsrinivas/flowpp

Diffusion models have achieved state-of-the-art performance in generative modeling tasks across various domains. Prior works on time series diffusion models have primarily focused on developing conditional models tailored to specific forecasting or imputation tasks. In this work, we explore the potential of task-agnostic, unconditional diffusion models for several time series applications. We propose TSDiff, an unconditionally trained diffusion model for time series. Our proposed self-guidance mechanism enables conditioning TSDiff for downstream tasks during inference, without requiring auxiliary networks or altering the training procedure. We demonstrate the effectiveness of our method on three different time series tasks: forecasting, refinement, and synthetic data generation. First, we show that TSDiff is competitive with several task-specific conditional forecasting methods (predict). Second, we leverage the learned implicit probability density of TSDiff to iteratively refine the predictions of base forecasters with reduced computational overhead over reverse diffusion (refine). Notably, the generative performance of the model remains intact -- downstream forecasters trained on synthetic samples from TSDiff outperform forecasters that are trained on samples from other state-of-the-art generative time series models, occasionally even outperforming models trained on real data (synthesize).

Incrementally fine-tuning foundational models on new tasks or domains is now the de facto approach in NLP. A known pitfall of this approach is the catastrophic forgetting of prior knowledge that happens during fine-tuning. A common approach to alleviate such forgetting is to rehearse samples from prior tasks during fine-tuning. Several existing works assume a fixed memory buffer to store prior task examples, while relying on inferences (forward passes) with the model at hand for choosing examples for rehearsal from the buffer. However, given the increasing computational cost of model inference, and decreasing cost of data storage, we focus on the setting to rehearse samples with a fixed computational budget instead of a fixed memory budget. We propose a sampling scheme, \bf mix-cd, that prioritizes rehearsal of ``collateral damage'' samples, which are samples predicted correctly by the prior model but forgotten by the incrementally tuned one. The crux of our scheme is a procedure to efficiently estimate the density of collateral damage samples without incurring additional model inferences. Our approach is computationally efficient, easy to implement, and outperforms several leading continual learning methods in compute-constrained settings. All the code will be publicly available at https://github.com/jybai/mix-cd-rehearsal.

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.

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.

Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or cannot sufficiently model the complex dependency between nodes and edges, which is crucial for generating real-world graphs such as molecules. To overcome such limitations, we propose a novel score-based generative model for graphs with a continuous-time framework. Specifically, we propose a new graph diffusion process that models the joint distribution of the nodes and edges through a system of stochastic differential equations (SDEs). Then, we derive novel score matching objectives tailored for the proposed diffusion process to estimate the gradient of the joint log-density with respect to each component, and introduce a new solver for the system of SDEs to efficiently sample from the reverse diffusion process. We validate our graph generation method on diverse datasets, on which it either achieves significantly superior or competitive performance to the baselines. Further analysis shows that our method is able to generate molecules that lie close to the training distribution yet do not violate the chemical valency rule, demonstrating the effectiveness of the system of SDEs in modeling the node-edge relationships. Our code is available at https://github.com/harryjo97/GDSS.

In this work, we explore two classes of density dependent relativistic mean-field models, their predictions of proton fractions at high densities and neutron star structure. We have used a metamodelling approach to these relativistic density functionals. We have generated a large ensemble of models with these classes and then applied constraints from theoretical and experimental nuclear physics and astrophysical observations. We find that both models produce similar equations of state and neutron star mass-radius sequences. But, their underlying compositions, denoted by the proton fraction in this case, are vastly different. This reinstates previous findings that information on composition gets masqueraded in beta-equilibrium. Additional observations of non-equilibrium phenomena are necessary to pin it down.

Safety-critical applications such as autonomous vehicles and social robots require fast computation and accurate probability density estimation on trajectory prediction. To address both requirements, this paper presents a new normalizing flow-based trajectory prediction model named FlowChain. FlowChain is a stack of conditional continuously-indexed flows (CIFs) that are expressive and allow analytical probability density computation. This analytical computation is faster than the generative models that need additional approximations such as kernel density estimation. Moreover, FlowChain is more accurate than the Gaussian mixture-based models due to fewer assumptions on the estimated density. FlowChain also allows a rapid update of estimated probability densities. This update is achieved by adopting the newest observed position and reusing the flow transformations and its log-det-jacobians that represent the motion trend. This update is completed in less than one millisecond because this reuse greatly omits the computational cost. Experimental results showed our FlowChain achieved state-of-the-art trajectory prediction accuracy compared to previous methods. Furthermore, our FlowChain demonstrated superiority in the accuracy and speed of density estimation. Our code is available at https://github.com/meaten/FlowChain-ICCV2023

A longstanding challenge for self-driving development is simulating dynamic driving scenarios seeded from recorded driving logs. In pursuit of this functionality, we apply tools from discrete sequence modeling to model how vehicles, pedestrians and cyclists interact in driving scenarios. Using a simple data-driven tokenization scheme, we discretize trajectories to centimeter-level resolution using a small vocabulary. We then model the multi-agent sequence of motion tokens with a GPT-like encoder-decoder that is autoregressive in time and takes into account intra-timestep interaction between agents. Scenarios sampled from our model exhibit state-of-the-art realism; our model tops the Waymo Sim Agents Benchmark, surpassing prior work along the realism meta metric by 3.3% and along the interaction metric by 9.9%. We ablate our modeling choices in full autonomy and partial autonomy settings, and show that the representations learned by our model can quickly be adapted to improve performance on nuScenes. We additionally evaluate the scalability of our model with respect to parameter count and dataset size, and use density estimates from our model to quantify the saliency of context length and intra-timestep interaction for the traffic modeling task.

Uncertainty Quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods identify. In this work, we propose a framework for categorizing uncertain examples flagged by UQ methods in classification tasks. We introduce the confusion density matrix -- a kernel-based approximation of the misclassification density -- and use this to categorize suspicious examples identified by a given uncertainty method into three classes: out-of-distribution (OOD) examples, boundary (Bnd) examples, and examples in regions of high in-distribution misclassification (IDM). Through extensive experiments, we show that our framework provides a new and distinct perspective for assessing differences between uncertainty quantification methods, thereby forming a valuable assessment benchmark.

Generative Models (GMs) have attracted considerable attention due to their tremendous success in various domains, such as computer vision where they are capable to generate impressive realistic-looking images. Likelihood-based GMs are attractive due to the possibility to generate new data by a single model evaluation. However, they typically achieve lower sample quality compared to state-of-the-art score-based diffusion models (DMs). This paper provides a significant step in the direction of addressing this limitation. The idea is to borrow one of the strengths of score-based DMs, which is the ability to perform accurate density estimation in low-density regions and to address manifold overfitting by means of data mollification. We connect data mollification through the addition of Gaussian noise to Gaussian homotopy, which is a well-known technique to improve optimization. Data mollification can be implemented by adding one line of code in the optimization loop, and we demonstrate that this provides a boost in generation quality of likelihood-based GMs, without computational overheads. We report results on image data sets with popular likelihood-based GMs, including variants of variational autoencoders and normalizing flows, showing large improvements in FID score.

We study the problem of training a flow-based generative model, parametrized by a two-layer autoencoder, to sample from a high-dimensional Gaussian mixture. We provide a sharp end-to-end analysis of the problem. First, we provide a tight closed-form characterization of the learnt velocity field, when parametrized by a shallow denoising auto-encoder trained on a finite number n of samples from the target distribution. Building on this analysis, we provide a sharp description of the corresponding generative flow, which pushes the base Gaussian density forward to an approximation of the target density. In particular, we provide closed-form formulae for the distance between the mean of the generated mixture and the mean of the target mixture, which we show decays as Theta_n(1{n}). Finally, this rate is shown to be in fact Bayes-optimal.

Inverse Stefan problem arising in modeling of laser ablation of biomedical tissues is analyzed, where information on the coefficients, heat flux on the fixed boundary, and density of heat sources are missing and must be found along with the temperature and free boundary. Optimal control framework is employed, where the missing data and the free boundary are components of the control vector, and optimality criteria are based on the final moment measurement of the temperature and position of the free boundary. Discretization by finite differences is pursued, and convergence of the discrete optimal control problems to the original problem is proven.

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

We propose and theoretically analyze an approach for planning with an approximate model in reinforcement learning that can reduce the adverse impact of model error. If the model is accurate enough, it accelerates the convergence to the true value function too. One of its key components is the MaxEnt Model Correction (MoCo) procedure that corrects the model's next-state distributions based on a Maximum Entropy density estimation formulation. Based on MoCo, we introduce the Model Correcting Value Iteration (MoCoVI) algorithm, and its sampled-based variant MoCoDyna. We show that MoCoVI and MoCoDyna's convergence can be much faster than the conventional model-free algorithms. Unlike traditional model-based algorithms, MoCoVI and MoCoDyna effectively utilize an approximate model and still converge to the correct value function.

Large Language Models (LLMs) have emerged as a milestone in artificial intelligence, and their performance can improve as the model size increases. However, this scaling brings great challenges to training and inference efficiency, particularly for deploying LLMs in resource-constrained environments, and the scaling trend is becoming increasingly unsustainable. This paper introduces the concept of ``capacity density'' as a new metric to evaluate the quality of the LLMs across different scales and describes the trend of LLMs in terms of both effectiveness and efficiency. To calculate the capacity density of a given target LLM, we first introduce a set of reference models and develop a scaling law to predict the downstream performance of these reference models based on their parameter sizes. We then define the effective parameter size of the target LLM as the parameter size required by a reference model to achieve equivalent performance, and formalize the capacity density as the ratio of the effective parameter size to the actual parameter size of the target LLM. Capacity density provides a unified framework for assessing both model effectiveness and efficiency. Our further analysis of recent open-source base LLMs reveals an empirical law (the densing law)that the capacity density of LLMs grows exponentially over time. More specifically, using some widely used benchmarks for evaluation, the capacity density of LLMs doubles approximately every three months. The law provides new perspectives to guide future LLM development, emphasizing the importance of improving capacity density to achieve optimal results with minimal computational overhead.

This paper concerns the derivation of radiative transfer equations for acoustic waves propagating in a randomly fluctuating slab (between two parallel planes) in the weak-scattering regime, and the study of boundary effects through an asymptotic analysis of the Wigner transform of the wave solution. These radiative transfer equations allow to model the transport of wave energy density, taking into account the scattering by random heterogeneities. The approach builds on the method of images, where the slab is extended to a full-space, with a periodic map of mechanical properties and a series of sources located along a periodic pattern. Two types of boundary effects, both on the (small) scale of the wavelength, are observed: one at the boundaries of the slab, and one inside the domain. The former impact the entire energy density (coherent as well as incoherent) and is also observed in half-spaces. The latter, more specific to slabs, corresponds to the constructive interference of waves that have reflected at least twice on the boundaries of the slab and only impacts the coherent part of the energy density.

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 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.

Flow-based generative models parameterize probability distributions through an invertible transformation and can be trained by maximum likelihood. Invertible residual networks provide a flexible family of transformations where only Lipschitz conditions rather than strict architectural constraints are needed for enforcing invertibility. However, prior work trained invertible residual networks for density estimation by relying on biased log-density estimates whose bias increased with the network's expressiveness. We give a tractable unbiased estimate of the log density using a "Russian roulette" estimator, and reduce the memory required during training by using an alternative infinite series for the gradient. Furthermore, we improve invertible residual blocks by proposing the use of activation functions that avoid derivative saturation and generalizing the Lipschitz condition to induced mixed norms. The resulting approach, called Residual Flows, achieves state-of-the-art performance on density estimation amongst flow-based models, and outperforms networks that use coupling blocks at joint generative and discriminative modeling.

A new class of solutions describing the composition of compact stars has been proposed, assuming that the fluid distribution inside the star is anisotropic. This is achieved by assuming the appropriate metric potential and then solving Einstein's field equations using Karmarkar conditions [Karmarkar K. R., Proc. Indian Acad. Sci. 27 (1948) 56] to derive the expressions for star density, the radial and tangential pressures in terms of the constants A, B, a paramter `a' and the curvature parameter R. The equations thus obtained have been passed through rigorous conditional analysis. It is further shown that the model is physically viable and mathematically well-behaved, fulfilling the requisite conditions viz., regularity condition, strong energy condition, causality condition, etc. Observed star candidates including EXO 1785-248, SMC X-1, SAXJ1808.43658(SS2), HER X-1, 4U 1538-52, Cen X-3 and LMC X-4 were found to conform to a good approximation through the outcome of this model for a=0.5.

Diffusion models have achieved unprecedented performance in generative modeling. The commonly-adopted formulation of the latent code of diffusion models is a sequence of gradually denoised samples, as opposed to the simpler (e.g., Gaussian) latent space of GANs, VAEs, and normalizing flows. This paper provides an alternative, Gaussian formulation of the latent space of various diffusion models, as well as an invertible DPM-Encoder that maps images into the latent space. While our formulation is purely based on the definition of diffusion models, we demonstrate several intriguing consequences. (1) Empirically, we observe that a common latent space emerges from two diffusion models trained independently on related domains. In light of this finding, we propose CycleDiffusion, which uses DPM-Encoder for unpaired image-to-image translation. Furthermore, applying CycleDiffusion to text-to-image diffusion models, we show that large-scale text-to-image diffusion models can be used as zero-shot image-to-image editors. (2) One can guide pre-trained diffusion models and GANs by controlling the latent codes in a unified, plug-and-play formulation based on energy-based models. Using the CLIP model and a face recognition model as guidance, we demonstrate that diffusion models have better coverage of low-density sub-populations and individuals than GANs. The code is publicly available at https://github.com/ChenWu98/cycle-diffusion.

While Diffusion Generative Models have achieved great success on image generation tasks, how to efficiently and effectively incorporate them into speech generation especially translation tasks remains a non-trivial problem. Specifically, due to the low information density of speech data, the transformed discrete speech unit sequence is much longer than the corresponding text transcription, posing significant challenges to existing auto-regressive models. Furthermore, it is not optimal to brutally apply discrete diffusion on the speech unit sequence while disregarding the continuous space structure, which will degrade the generation performance significantly. In this paper, we propose a novel diffusion model by applying the diffusion forward process in the continuous speech representation space, while employing the diffusion backward process in the discrete speech unit space. In this way, we preserve the semantic structure of the continuous speech representation space in the diffusion process and integrate the continuous and discrete diffusion models. We conduct extensive experiments on the textless direct speech-to-speech translation task, where the proposed method achieves comparable results to the computationally intensive auto-regressive baselines (500 steps on average) with significantly fewer decoding steps (50 steps).

Accurate 3D object pose estimation is key to enabling many robotic applications that involve challenging object interactions. In this work, we show that the density field created by a state-of-the-art efficient radiance field reconstruction method is suitable for highly accurate and robust pose estimation for objects with known 3D models, even when they are very small and with challenging reflective surfaces. We present a fully automatic object pose estimation system based on a robot arm with a single wrist-mounted camera, which can scan a scene from scratch, detect and estimate the 6-Degrees of Freedom (DoF) poses of multiple objects within a couple of minutes of operation. Small objects such as bolts and nuts are estimated with accuracy on order of 1mm.

Variational Autoencoders (VAEs) have been a pioneering force in the realm of deep generative models. Amongst its legions of progenies, Wasserstein Autoencoders (WAEs) stand out in particular due to the dual offering of heightened generative quality and a strong theoretical backbone. WAEs consist of an encoding and a decoding network forming a bottleneck with the prime objective of generating new samples resembling the ones it was catered to. In the process, they aim to achieve a target latent representation of the encoded data. Our work is an attempt to offer a theoretical understanding of the machinery behind WAEs. From a statistical viewpoint, we pose the problem as concurrent density estimation tasks based on neural network-induced transformations. This allows us to establish deterministic upper bounds on the realized errors WAEs commit. We also analyze the propagation of these stochastic errors in the presence of adversaries. As a result, both the large sample properties of the reconstructed distribution and the resilience of WAE models are explored.

Recent work has shown how denoising and contractive autoencoders implicitly capture the structure of the data-generating density, in the case where the corruption noise is Gaussian, the reconstruction error is the squared error, and the data is continuous-valued. This has led to various proposals for sampling from this implicitly learned density function, using Langevin and Metropolis-Hastings MCMC. However, it remained unclear how to connect the training procedure of regularized auto-encoders to the implicit estimation of the underlying data-generating distribution when the data are discrete, or using other forms of corruption process and reconstruction errors. Another issue is the mathematical justification which is only valid in the limit of small corruption noise. We propose here a different attack on the problem, which deals with all these issues: arbitrary (but noisy enough) corruption, arbitrary reconstruction loss (seen as a log-likelihood), handling both discrete and continuous-valued variables, and removing the bias due to non-infinitesimal corruption noise (or non-infinitesimal contractive penalty).

Diffusion models have gained traction as powerful algorithms for synthesizing high-quality images. Central to these algorithms is the diffusion process, a set of equations which maps data to noise in a way that can significantly affect performance. In this paper, we explore whether the diffusion process can be learned from data. Our work is grounded in Bayesian inference and seeks to improve log-likelihood estimation by casting the learned diffusion process as an approximate variational posterior that yields a tighter lower bound (ELBO) on the likelihood. A widely held assumption is that the ELBO is invariant to the noise process: our work dispels this assumption and proposes multivariate learned adaptive noise (MULAN), a learned diffusion process that applies noise at different rates across an image. Specifically, our method relies on a multivariate noise schedule that is a function of the data to ensure that the ELBO is no longer invariant to the choice of the noise schedule as in previous works. Empirically, MULAN sets a new state-of-the-art in density estimation on CIFAR-10 and ImageNet and reduces the number of training steps by 50%. Code is available at https://github.com/s-sahoo/MuLAN

Understanding electron irradiation effects is vital not only for reliable transmission electron microscopy characterization, but increasingly also for the controlled manipulation of two-dimensional materials. The displacement cross sections of monolayer hBN are measured using aberration-corrected scanning transmission electron microscopy in near ultra-high vacuum at primary beam energies between 50 and 90 keV. Damage rates below 80 keV are up to three orders of magnitude lower than previously measured at edges under poorer residual vacuum conditions where chemical etching appears to have been dominant. Notably, is possible to create single vacancies in hBN using electron irradiation, with boron almost twice as likely as nitrogen to be ejected below 80 keV. Moreover, any damage at such low energies cannot be explained by elastic knock-on, even when accounting for vibrations of the atoms. A theoretical description is developed to account for lowering of the displacement threshold due to valence ionization resulting from inelastic scattering of probe electrons, modelled using charge-constrained density functional theory molecular dynamics. Although significant reductions are found depending on the constrained charge, quantitative predictions for realistic ionization states are currently not possible. Nonetheless, there is potential for defect-engineering of hBN at the level of single vacancies using electron irradiation.

With significant advancements in diffusion models, addressing the potential risks of dataset bias becomes increasingly important. Since generated outputs directly suffer from dataset bias, mitigating latent bias becomes a key factor in improving sample quality and proportion. This paper proposes time-dependent importance reweighting to mitigate the bias for the diffusion models. We demonstrate that the time-dependent density ratio becomes more precise than previous approaches, thereby minimizing error propagation in generative learning. While directly applying it to score-matching is intractable, we discover that using the time-dependent density ratio both for reweighting and score correction can lead to a tractable form of the objective function to regenerate the unbiased data density. Furthermore, we theoretically establish a connection with traditional score-matching, and we demonstrate its convergence to an unbiased distribution. The experimental evidence supports the usefulness of the proposed method, which outperforms baselines including time-independent importance reweighting on CIFAR-10, CIFAR-100, FFHQ, and CelebA with various bias settings. Our code is available at https://github.com/alsdudrla10/TIW-DSM.

A promising class of generative models maps points from a simple distribution to a complex distribution through an invertible neural network. Likelihood-based training of these models requires restricting their architectures to allow cheap computation of Jacobian determinants. Alternatively, the Jacobian trace can be used if the transformation is specified by an ordinary differential equation. In this paper, we use Hutchinson's trace estimator to give a scalable unbiased estimate of the log-density. The result is a continuous-time invertible generative model with unbiased density estimation and one-pass sampling, while allowing unrestricted neural network architectures. We demonstrate our approach on high-dimensional density estimation, image generation, and variational inference, achieving the state-of-the-art among exact likelihood methods with efficient sampling.

Efficiently capturing the long-range patterns in sequential data sources salient to a given task -- such as classification and generative modeling -- poses a fundamental challenge. Popular approaches in the space tradeoff between the memory burden of brute-force enumeration and comparison, as in transformers, the computational burden of complicated sequential dependencies, as in recurrent neural networks, or the parameter burden of convolutional networks with many or large filters. We instead take inspiration from wavelet-based multiresolution analysis to define a new building block for sequence modeling, which we call a MultiresLayer. The key component of our model is the multiresolution convolution, capturing multiscale trends in the input sequence. Our MultiresConv can be implemented with shared filters across a dilated causal convolution tree. Thus it garners the computational advantages of convolutional networks and the principled theoretical motivation of wavelet decompositions. Our MultiresLayer is straightforward to implement, requires significantly fewer parameters, and maintains at most a O(Nlog N) memory footprint for a length N sequence. Yet, by stacking such layers, our model yields state-of-the-art performance on a number of sequence classification and autoregressive density estimation tasks using CIFAR-10, ListOps, and PTB-XL datasets.

We present Mantis Shrimp, a multi-survey deep learning model for photometric redshift estimation that fuses ultra-violet (GALEX), optical (PanSTARRS), and infrared (UnWISE) imagery. Machine learning is now an established approach for photometric redshift estimation, with generally acknowledged higher performance in areas with a high density of spectroscopically identified galaxies over template-based methods. Multiple works have shown that image-based convolutional neural networks can outperform tabular-based color/magnitude models. In comparison to tabular models, image models have additional design complexities: it is largely unknown how to fuse inputs from different instruments which have different resolutions or noise properties. The Mantis Shrimp model estimates the conditional density estimate of redshift using cutout images. The density estimates are well calibrated and the point estimates perform well in the distribution of available spectroscopically confirmed galaxies with (bias = 1e-2), scatter (NMAD = 2.44e-2) and catastrophic outlier rate (eta=17.53%). We find that early fusion approaches (e.g., resampling and stacking images from different instruments) match the performance of late fusion approaches (e.g., concatenating latent space representations), so that the design choice ultimately is left to the user. Finally, we study how the models learn to use information across bands, finding evidence that our models successfully incorporates information from all surveys. The applicability of our model to the analysis of large populations of galaxies is limited by the speed of downloading cutouts from external servers; however, our model could be useful in smaller studies such as generating priors over redshift for stellar population synthesis.

Deep generative models have been demonstrated as state-of-the-art density estimators. Yet, recent work has found that they often assign a higher likelihood to data from outside the training distribution. This seemingly paradoxical behavior has caused concerns over the quality of the attained density estimates. In the context of hierarchical variational autoencoders, we provide evidence to explain this behavior by out-of-distribution data having in-distribution low-level features. We argue that this is both expected and desirable behavior. With this insight in hand, we develop a fast, scalable and fully unsupervised likelihood-ratio score for OOD detection that requires data to be in-distribution across all feature-levels. We benchmark the method on a vast set of data and model combinations and achieve state-of-the-art results on out-of-distribution detection.

We present a new generalizable NeRF method that is able to directly generalize to new unseen scenarios and perform novel view synthesis with as few as two source views. The key to our approach lies in the explicitly modeled correspondence matching information, so as to provide the geometry prior to the prediction of NeRF color and density for volume rendering. The explicit correspondence matching is quantified with the cosine similarity between image features sampled at the 2D projections of a 3D point on different views, which is able to provide reliable cues about the surface geometry. Unlike previous methods where image features are extracted independently for each view, we consider modeling the cross-view interactions via Transformer cross-attention, which greatly improves the feature matching quality. Our method achieves state-of-the-art results on different evaluation settings, with the experiments showing a strong correlation between our learned cosine feature similarity and volume density, demonstrating the effectiveness and superiority of our proposed method. Code is at https://github.com/donydchen/matchnerf

This paper aims to tackle the challenge of dynamic view synthesis from multi-view videos. The key observation is that while previous grid-based methods offer consistent rendering, they fall short in capturing appearance details of a complex dynamic scene, a domain where multi-view image-based rendering methods demonstrate the opposite properties. To combine the best of two worlds, we introduce Im4D, a hybrid scene representation that consists of a grid-based geometry representation and a multi-view image-based appearance representation. Specifically, the dynamic geometry is encoded as a 4D density function composed of spatiotemporal feature planes and a small MLP network, which globally models the scene structure and facilitates the rendering consistency. We represent the scene appearance by the original multi-view videos and a network that learns to predict the color of a 3D point from image features, instead of memorizing detailed appearance totally with networks, thereby naturally making the learning of networks easier. Our method is evaluated on five dynamic view synthesis datasets including DyNeRF, ZJU-MoCap, NHR, DNA-Rendering and ENeRF-Outdoor datasets. The results show that Im4D exhibits state-of-the-art performance in rendering quality and can be trained efficiently, while realizing real-time rendering with a speed of 79.8 FPS for 512x512 images, on a single RTX 3090 GPU.

Autoregressive transformers are spectacular models for short sequences but scale poorly to long sequences such as high-resolution images, podcasts, code, or books. We proposed Megabyte, a multi-scale decoder architecture that enables end-to-end differentiable modeling of sequences of over one million bytes. Megabyte segments sequences into patches and uses a local submodel within patches and a global model between patches. This enables sub-quadratic self-attention, much larger feedforward layers for the same compute, and improved parallelism during decoding -- unlocking better performance at reduced cost for both training and generation. Extensive experiments show that Megabyte allows byte-level models to perform competitively with subword models on long context language modeling, achieve state-of-the-art density estimation on ImageNet, and model audio from raw files. Together, these results establish the viability of tokenization-free autoregressive sequence modeling at scale.

The field of multi-object tracking has recently seen a renewed interest in the good old schema of tracking-by-detection, as its simplicity and strong priors spare it from the complex design and painful babysitting of tracking-by-attention approaches. In view of this, we aim at extending tracking-by-detection to multi-modal settings, where a comprehensive cost has to be computed from heterogeneous information e.g., 2D motion cues, visual appearance, and pose estimates. More precisely, we follow a case study where a rough estimate of 3D information is also available and must be merged with other traditional metrics (e.g., the IoU). To achieve that, recent approaches resort to either simple rules or complex heuristics to balance the contribution of each cost. However, i) they require careful tuning of tailored hyperparameters on a hold-out set, and ii) they imply these costs to be independent, which does not hold in reality. We address these issues by building upon an elegant probabilistic formulation, which considers the cost of a candidate association as the negative log-likelihood yielded by a deep density estimator, trained to model the conditional joint probability distribution of correct associations. Our experiments, conducted on both simulated and real benchmarks, show that our approach consistently enhances the performance of several tracking-by-detection algorithms.

Representation learning seeks to expose certain aspects of observed data in a learned representation that's amenable to downstream tasks like classification. For instance, a good representation for 2D images might be one that describes only global structure and discards information about detailed texture. In this paper, we present a simple but principled method to learn such global representations by combining Variational Autoencoder (VAE) with neural autoregressive models such as RNN, MADE and PixelRNN/CNN. Our proposed VAE model allows us to have control over what the global latent code can learn and , by designing the architecture accordingly, we can force the global latent code to discard irrelevant information such as texture in 2D images, and hence the VAE only "autoencodes" data in a lossy fashion. In addition, by leveraging autoregressive models as both prior distribution p(z) and decoding distribution p(x|z), we can greatly improve generative modeling performance of VAEs, achieving new state-of-the-art results on MNIST, OMNIGLOT and Caltech-101 Silhouettes density estimation tasks.

While score-based generative models (SGMs) have achieved remarkable success in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in learning a family of sub-Gaussian probability distributions. We introduce a notion of complexity for probability distributions in terms of their relative density with respect to the standard Gaussian measure. We prove that if the log-relative density can be locally approximated by a neural network whose parameters can be suitably bounded, then the distribution generated by empirical score matching approximates the target distribution in total variation with a dimension-independent rate. We illustrate our theory through examples, which include certain mixtures of Gaussians. An essential ingredient of our proof is to derive a dimension-free deep neural network approximation rate for the true score function associated with the forward process, which is interesting in its own right.

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the multi-modality and noise-sensitive nature of molecule geometry. This work introduces Geometric Bayesian Flow Networks (GeoBFN), which naturally fits molecule geometry by modeling diverse modalities in the differentiable parameter space of distributions. GeoBFN maintains the SE-(3) invariant density modeling property by incorporating equivariant inter-dependency modeling on parameters of distributions and unifying the probabilistic modeling of different modalities. Through optimized training and sampling techniques, we demonstrate that GeoBFN achieves state-of-the-art performance on multiple 3D molecule generation benchmarks in terms of generation quality (90.87% molecule stability in QM9 and 85.6% atom stability in GEOM-DRUG. GeoBFN can also conduct sampling with any number of steps to reach an optimal trade-off between efficiency and quality (e.g., 20-times speedup without sacrificing performance).

Preference tuning of large language models (LLMs) relies on high-quality human preference data, which is often expensive and time-consuming to gather. While existing methods can use trained reward models or proprietary model as judges for preference annotation, they have notable drawbacks: training reward models remain dependent on initial human data, and using proprietary model imposes license restrictions that inhibits commercial usage. In this paper, we introduce customized density ratio (CDR), a training-free and highly effective method that leverages off-the-shelf LLMs for preference data annotation. Our approach uses the log-density ratio between a better-aligned LLM and a less aligned LLM as a reward signal. We explores 221 different LLMs pairs and empirically demonstrate that increasing the performance gap between paired LLMs correlates with better reward generalization. Furthermore, we show that tailoring the density ratio reward function with specific criteria and preference exemplars enhances performance across domains and within target areas. In our experiment using density ratio from a pair of Mistral-7B models, CDR achieves a RewardBench score of 82.6, outperforming the best trained reward functions from same model class and demonstrating competitive performance against SoTA models in Safety (91.0) and Reasoning (88.0) domains. We use CDR to annotate an on-policy preference dataset with which we preference tune Llama-3-8B-Instruct with SimPO. Using reward signals from two relatively weak models, our approach pushes Llama-3-8B to achieve a 37.4% (+15.1%) win rate on ArenaHard and a 40.7% (+17.8%) win rate on Length-Controlled AlpacaEval 2.0, along with a score of 8.0 on MT-Bench.

The application of machine learning (ML) in a range of geospatial tasks is increasingly common but often relies on globally available covariates such as satellite imagery that can either be expensive or lack predictive power. Here we explore the question of whether the vast amounts of knowledge found in Internet language corpora, now compressed within large language models (LLMs), can be leveraged for geospatial prediction tasks. We first demonstrate that LLMs embed remarkable spatial information about locations, but naively querying LLMs using geographic coordinates alone is ineffective in predicting key indicators like population density. We then present GeoLLM, a novel method that can effectively extract geospatial knowledge from LLMs with auxiliary map data from OpenStreetMap. We demonstrate the utility of our approach across multiple tasks of central interest to the international community, including the measurement of population density and economic livelihoods. Across these tasks, our method demonstrates a 70% improvement in performance (measured using Pearson's r^2) relative to baselines that use nearest neighbors or use information directly from the prompt, and performance equal to or exceeding satellite-based benchmarks in the literature. With GeoLLM, we observe that GPT-3.5 outperforms Llama 2 and RoBERTa by 19% and 51% respectively, suggesting that the performance of our method scales well with the size of the model and its pretraining dataset. Our experiments reveal that LLMs are remarkably sample-efficient, rich in geospatial information, and robust across the globe. Crucially, GeoLLM shows promise in mitigating the limitations of existing geospatial covariates and complementing them well. Code is available on the project website: https://rohinmanvi.github.io/GeoLLM

Invasive species in water bodies pose a major threat to the environment and biodiversity globally. Due to increased transportation and trade, non-native species have been introduced to new environments, causing damage to ecosystems and leading to economic losses in agriculture, forestry, and fisheries. Therefore, there is a pressing need for risk assessment and management techniques to mitigate the impact of these invasions. This study aims to develop a new physics-inspired model to forecast maritime shipping traffic and thus inform risk assessment of invasive species spread through global transportation networks. Inspired by the gravity model for international trades, our model considers various factors that influence the likelihood and impact of vessel activities, such as shipping flux density, distance between ports, trade flow, and centrality measures of transportation hubs. Additionally, by analyzing the risk network of invasive species, we provide a comprehensive framework for assessing the invasion threat level given a pair of origin and destination. Accordingly, this paper introduces transformers to gravity models to rebuild the short- and long-term dependencies that make the risk analysis feasible. Thus, we introduce a physics-inspired framework that achieves an 89% segmentation accuracy for existing and non-existing trajectories and an 84.8% accuracy for the number of vessels flowing between key port areas, representing more than 10% improvement over the traditional deep-gravity model. Along these lines, this research contributes to a better understanding of invasive species risk assessment. It allows policymakers, conservationists, and stakeholders to prioritize management actions by identifying high-risk invasion pathways. Besides, our model is versatile and can include new data sources, making it suitable for assessing species invasion risks in a changing global landscape.

Mixture-of-experts (MoE) model incorporates the power of multiple submodels via gating functions to achieve greater performance in numerous regression and classification applications. From a theoretical perspective, while there have been previous attempts to comprehend the behavior of that model under the regression settings through the convergence analysis of maximum likelihood estimation in the Gaussian MoE model, such analysis under the setting of a classification problem has remained missing in the literature. We close this gap by establishing the convergence rates of density estimation and parameter estimation in the softmax gating multinomial logistic MoE model. Notably, when part of the expert parameters vanish, these rates are shown to be slower than polynomial rates owing to an inherent interaction between the softmax gating and expert functions via partial differential equations. To address this issue, we propose using a novel class of modified softmax gating functions which transform the input value before delivering them to the gating functions. As a result, the previous interaction disappears and the parameter estimation rates are significantly improved.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

The most advanced text-to-image (T2I) models require significant training costs (e.g., millions of GPU hours), seriously hindering the fundamental innovation for the AIGC community while increasing CO2 emissions. This paper introduces PIXART-alpha, a Transformer-based T2I diffusion model whose image generation quality is competitive with state-of-the-art image generators (e.g., Imagen, SDXL, and even Midjourney), reaching near-commercial application standards. Additionally, it supports high-resolution image synthesis up to 1024px resolution with low training cost, as shown in Figure 1 and 2. To achieve this goal, three core designs are proposed: (1) Training strategy decomposition: We devise three distinct training steps that separately optimize pixel dependency, text-image alignment, and image aesthetic quality; (2) Efficient T2I Transformer: We incorporate cross-attention modules into Diffusion Transformer (DiT) to inject text conditions and streamline the computation-intensive class-condition branch; (3) High-informative data: We emphasize the significance of concept density in text-image pairs and leverage a large Vision-Language model to auto-label dense pseudo-captions to assist text-image alignment learning. As a result, PIXART-alpha's training speed markedly surpasses existing large-scale T2I models, e.g., PIXART-alpha only takes 10.8% of Stable Diffusion v1.5's training time (675 vs. 6,250 A100 GPU days), saving nearly \300,000 (26,000 vs. \320,000) and reducing 90% CO2 emissions. Moreover, compared with a larger SOTA model, RAPHAEL, our training cost is merely 1%. Extensive experiments demonstrate that PIXART-\alpha excels in image quality, artistry, and semantic control. We hope PIXART-\alpha$ will provide new insights to the AIGC community and startups to accelerate building their own high-quality yet low-cost generative models from scratch.

Policy constraint methods to offline reinforcement learning (RL) typically utilize parameterization or regularization that constrains the policy to perform actions within the support set of the behavior policy. The elaborative designs of parameterization methods usually intrude into the policy networks, which may bring extra inference cost and cannot take full advantage of well-established online methods. Regularization methods reduce the divergence between the learned policy and the behavior policy, which may mismatch the inherent density-based definition of support set thereby failing to avoid the out-of-distribution actions effectively. This paper presents Supported Policy OpTimization (SPOT), which is directly derived from the theoretical formalization of the density-based support constraint. SPOT adopts a VAE-based density estimator to explicitly model the support set of behavior policy and presents a simple but effective density-based regularization term, which can be plugged non-intrusively into off-the-shelf off-policy RL algorithms. SPOT achieves the state-of-the-art performance on standard benchmarks for offline RL. Benefiting from the pluggable design, offline pretrained models from SPOT can also be applied to perform online fine-tuning seamlessly.

A class of generative models that unifies flow-based and diffusion-based methods is introduced. These models extend the framework proposed in Albergo & Vanden-Eijnden (2023), enabling the use of a broad class of continuous-time stochastic processes called `stochastic interpolants' to bridge any two arbitrary probability density functions exactly in finite time. These interpolants are built by combining data from the two prescribed densities with an additional latent variable that shapes the bridge in a flexible way. The time-dependent probability density function of the stochastic interpolant is shown to satisfy a first-order transport equation as well as a family of forward and backward Fokker-Planck equations with tunable diffusion coefficient. Upon consideration of the time evolution of an individual sample, this viewpoint immediately leads to both deterministic and stochastic generative models based on probability flow equations or stochastic differential equations with an adjustable level of noise. The drift coefficients entering these models are time-dependent velocity fields characterized as the unique minimizers of simple quadratic objective functions, one of which is a new objective for the score of the interpolant density. We show that minimization of these quadratic objectives leads to control of the likelihood for generative models built upon stochastic dynamics, while likelihood control for deterministic dynamics is more stringent. We also discuss connections with other methods such as score-based diffusion models, stochastic localization processes, probabilistic denoising techniques, and rectifying flows. In addition, we demonstrate that stochastic interpolants recover the Schr\"odinger bridge between the two target densities when explicitly optimizing over the interpolant. Finally, algorithmic aspects are discussed and the approach is illustrated on numerical examples.

Despite the rise to dominance of deep learning in unstructured data domains, tree-based methods such as Random Forests (RF) and Gradient Boosted Decision Trees (GBDT) are still the workhorses for handling discriminative tasks on tabular data. We explore generative extensions of these popular algorithms with a focus on explicitly modeling the data density (up to a normalization constant), thus enabling other applications besides sampling. As our main contribution we propose an energy-based generative boosting algorithm that is analogous to the second order boosting implemented in popular packages like XGBoost. We show that, despite producing a generative model capable of handling inference tasks over any input variable, our proposed algorithm can achieve similar discriminative performance to GBDT on a number of real world tabular datasets, outperforming alternative generative approaches. At the same time, we show that it is also competitive with neural network based models for sampling.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.

Iron inclusions embedded inside dust grains play a crucial role in both internal alignment (IA) via Barnett relaxation and external alignment via the MAgnetically Enhanced RAdiative Torque (MRAT) mechanism. Moreover, inelastic relaxation is predicted to dominate over Barnett relaxation in driving the IA of micron-sized and very large grains above 10mu m (VLGs). Yet, a detailed modeling of polarized thermal dust emission from Class 0/I Young Stellar Objects (YSOs) taking into account these effects and their observational constraints is still lacking. In this paper, we update the POLARIS code and use it to perform synthetic dust polarization modeling for MHD simulations of an intermediate-mass YSO. Results will be post-processed with CASA to confront ALMA polarimetric observations. We found that to reproduce the high polarization degree of p sim 5-30% observed in protostellar envelopes by ALMA, micron-sized and VLGs must contain iron inclusions with N_{rm cl} sim 5 - 10^{3} iron atoms per cluster, assuming 30% of iron abundance locked inside dust grains under the cluster form. Inside the inner sim 500 au region, inelastic relaxation must participate in driving the grain internal alignment, and grains must contain larger iron inclusions of N_{rm cl} sim 10^{2}-10^{4} and grow beyond geq 10mu m to reproduce sim 3-10% of dust polarization observed by ALMA. But given such a combination, the internal alignment and MRAT efficiency acting on VLGs still decrease toward the center, inducing the decrease of p(%) with increasing gas density, reaching p sim 1% inside the disk.

We propose a goodness-of-fit measure for probability densities modeling observations with varying dimensionality, such as text documents of differing lengths or variable-length sequences. The proposed measure is an instance of the kernel Stein discrepancy (KSD), which has been used to construct goodness-of-fit tests for unnormalized densities. The KSD is defined by its Stein operator: current operators used in testing apply to fixed-dimensional spaces. As our main contribution, we extend the KSD to the variable-dimension setting by identifying appropriate Stein operators, and propose a novel KSD goodness-of-fit test. As with the previous variants, the proposed KSD does not require the density to be normalized, allowing the evaluation of a large class of models. Our test is shown to perform well in practice on discrete sequential data benchmarks.

Observed dwarf galaxies tend to have linearly rising rotation curves, which indicate flat density cores in their centers. Furthermore, disk galaxies show a wide range of rotation curves shapes. High resolution simulations of cold collisionless dark matter do not reproduce flat central profiles, or the observed diversity of rotation curve shapes; even hydrodynamic simulations incorporating baryonic feedback cannot do that robustly. However, numerical simulations are not the only way to make predictions about density profiles of equilibrium dark matter halos. A theoretical model based on statistical mechanics shows that maximum entropy solutions for cold collisionless self-gravitating dark matter halos can have a range of inner density profiles, including flat density cores. These theoretical profiles, called DARKexp, have only one shape parameter, and are able to fit the observed rotation curves of galaxies with last measured velocities in the range ~20-200 km/s. Here we present fits to 96 SPARC catalog galaxies, and the Milky Way. DARKexp also provides good fits to the projected stellar density distributions of ultrafaint dwarfs that show cores, suggesting that the dark matter halo hosts could have flat density cores. Thus, DARKexp appears to be able to address the core-cusp problem and the diversity of rotation curves with cold collisionless dark matter alone, without baryonic feedback.

State-space models (SSMs) provide a flexible framework for modelling time-series data. Consequently, SSMs are ubiquitously applied in areas such as engineering, econometrics and epidemiology. In this paper we provide a fast approach for approximate Bayesian inference in SSMs using the tools of deep learning and variational inference.

Consistency Models (CM) (Song et al., 2023) accelerate score-based diffusion model sampling at the cost of sample quality but lack a natural way to trade-off quality for speed. To address this limitation, we propose Consistency Trajectory Model (CTM), a generalization encompassing CM and score-based models as special cases. CTM trains a single neural network that can -- in a single forward pass -- output scores (i.e., gradients of log-density) and enables unrestricted traversal between any initial and final time along the Probability Flow Ordinary Differential Equation (ODE) in a diffusion process. CTM enables the efficient combination of adversarial training and denoising score matching loss to enhance performance and achieves new state-of-the-art FIDs for single-step diffusion model sampling on CIFAR-10 (FID 1.73) and ImageNet at 64x64 resolution (FID 1.92). CTM also enables a new family of sampling schemes, both deterministic and stochastic, involving long jumps along the ODE solution trajectories. It consistently improves sample quality as computational budgets increase, avoiding the degradation seen in CM. Furthermore, unlike CM, CTM's access to the score function can streamline the adoption of established controllable/conditional generation methods from the diffusion community. This access also enables the computation of likelihood. The code is available at https://github.com/sony/ctm.

Humans have a powerful and mysterious capacity to reason. By working through a series of purely mental steps, we can make inferences we would not be capable of making directly -- despite the fact that we get no additional data from the world. Similarly, when large language models generate a series of intermediate steps (a chain of thought) before answering a question, they often produce better answers than they otherwise would. We investigate why and how chain-of-thought reasoning is useful in language models, testing the hypothesis that reasoning is effective when training data consists of local clusters of variables that influence each other strongly. These training conditions enable the chaining of accurate local inferences in order to estimate relationships between variables that were not seen together in training. We prove that there will exist a "reasoning gap", where reasoning through intermediate variables improves inference, for the simple case of an autoregressive density estimator trained on local samples from a chain-structured probabilistic model. We then test our hypothesis empirically in more complex models, training an autoregressive language model on samples from Bayes nets but only including a subset of variables in each sample. We test language models' ability to match conditional probabilities with and without intermediate reasoning steps, finding that intermediate steps are only helpful when the training data is locally structured with respect to dependencies between variables and that the combination of locally-structured observations and reasoning is much more data-efficient than training on all variables. Our results illustrate how the effectiveness of reasoning step by step is rooted in the local statistical structure of the training data.

Unsupervised learning of probabilistic models is a central yet challenging problem in machine learning. Specifically, designing models with tractable learning, sampling, inference and evaluation is crucial in solving this task. We extend the space of such models using real-valued non-volume preserving (real NVP) transformations, a set of powerful invertible and learnable transformations, resulting in an unsupervised learning algorithm with exact log-likelihood computation, exact sampling, exact inference of latent variables, and an interpretable latent space. We demonstrate its ability to model natural images on four datasets through sampling, log-likelihood evaluation and latent variable manipulations.

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.

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.

Latent variable models (LVMs) with discrete compositional latents are an important but challenging setting due to a combinatorially large number of possible configurations of the latents. A key tradeoff in modeling the posteriors over latents is between expressivity and tractable optimization. For algorithms based on expectation-maximization (EM), the E-step is often intractable without restrictive approximations to the posterior. We propose the use of GFlowNets, algorithms for sampling from an unnormalized density by learning a stochastic policy for sequential construction of samples, for this intractable E-step. By training GFlowNets to sample from the posterior over latents, we take advantage of their strengths as amortized variational inference algorithms for complex distributions over discrete structures. Our approach, GFlowNet-EM, enables the training of expressive LVMs with discrete compositional latents, as shown by experiments on non-context-free grammar induction and on images using discrete variational autoencoders (VAEs) without conditional independence enforced in the encoder.

We present and release MIDI-GPT, a generative system based on the Transformer architecture that is designed for computer-assisted music composition workflows. MIDI-GPT supports the infilling of musical material at the track and bar level, and can condition generation on attributes including: instrument type, musical style, note density, polyphony level, and note duration. In order to integrate these features, we employ an alternative representation for musical material, creating a time-ordered sequence of musical events for each track and concatenating several tracks into a single sequence, rather than using a single time-ordered sequence where the musical events corresponding to different tracks are interleaved. We also propose a variation of our representation allowing for expressiveness. We present experimental results that demonstrate that MIDI-GPT is able to consistently avoid duplicating the musical material it was trained on, generate music that is stylistically similar to the training dataset, and that attribute controls allow enforcing various constraints on the generated material. We also outline several real-world applications of MIDI-GPT, including collaborations with industry partners that explore the integration and evaluation of MIDI-GPT into commercial products, as well as several artistic works produced using it.

Pretrained Language Models (PLMs) have become the de facto starting point for fine-tuning on downstream tasks. However, as model sizes continue to increase, traditional fine-tuning of all parameters becomes challenging. To address this, parameter-efficient fine-tuning (PEFT) methods have gained popularity as a means to adapt PLMs effectively. In parallel, recent studies have revealed the presence of activation sparsity within the intermediate outputs of the multilayer perception (MLP) blocks in transformers. Low activation density enables efficient model inference on sparsity-aware hardware. Building upon this insight, in this work, we propose a novel density loss that encourages higher activation sparsity (equivalently, lower activation density) in the pre-trained models. We demonstrate the effectiveness of our approach by utilizing mainstream PEFT techniques including QLoRA, LoRA, Adapter, Prompt/Prefix Tuning to facilitate efficient model adaptation across diverse downstream tasks. Experiments show that our proposed method DEFT, Density-Efficient Fine-Tuning, can reduce the activation density consistently and up to 50.72% on RoBERTa_Large, and 53.19% (encoder density) and 90.60% (decoder density) on Flan-T5_XXL (11B) compared to PEFT using GLUE and QA (SQuAD) benchmarks respectively while maintaining competitive performance on downstream tasks. We also showcase that DEFT works complementary with quantized and pruned models

Mixture models are traditionally represented and learned by adding several distributions as components. Allowing mixtures to subtract probability mass or density can drastically reduce the number of components needed to model complex distributions. However, learning such subtractive mixtures while ensuring they still encode a non-negative function is challenging. We investigate how to learn and perform inference on deep subtractive mixtures by squaring them. We do this in the framework of probabilistic circuits, which enable us to represent tensorized mixtures and generalize several other subtractive models. We theoretically prove that the class of squared circuits allowing subtractions can be exponentially more expressive than traditional additive mixtures; and, we empirically show this increased expressiveness on a series of real-world distribution estimation tasks.

We study the effectiveness of Feature Density (FD) using different linguistically-backed feature preprocessing methods in order to estimate dataset complexity, which in turn is used to comparatively estimate the potential performance of machine learning (ML) classifiers prior to any training. We hypothesise that estimating dataset complexity allows for the reduction of the number of required experiments iterations. This way we can optimize the resource-intensive training of ML models which is becoming a serious issue due to the increases in available dataset sizes and the ever rising popularity of models based on Deep Neural Networks (DNN). The problem of constantly increasing needs for more powerful computational resources is also affecting the environment due to alarmingly-growing amount of CO2 emissions caused by training of large-scale ML models. The research was conducted on multiple datasets, including popular datasets, such as Yelp business review dataset used for training typical sentiment analysis models, as well as more recent datasets trying to tackle the problem of cyberbullying, which, being a serious social problem, is also a much more sophisticated problem form the point of view of linguistic representation. We use cyberbullying datasets collected for multiple languages, namely English, Japanese and Polish. The difference in linguistic complexity of datasets allows us to additionally discuss the efficacy of linguistically-backed word preprocessing.

Since their introduction, diffusion models have quickly become the prevailing approach to generative modeling in many domains. They can be interpreted as learning the gradients of a time-varying sequence of log-probability density functions. This interpretation has motivated classifier-based and classifier-free guidance as methods for post-hoc control of diffusion models. In this work, we build upon these ideas using the score-based interpretation of diffusion models, and explore alternative ways to condition, modify, and reuse diffusion models for tasks involving compositional generation and guidance. In particular, we investigate why certain types of composition fail using current techniques and present a number of solutions. We conclude that the sampler (not the model) is responsible for this failure and propose new samplers, inspired by MCMC, which enable successful compositional generation. Further, we propose an energy-based parameterization of diffusion models which enables the use of new compositional operators and more sophisticated, Metropolis-corrected samplers. Intriguingly we find these samplers lead to notable improvements in compositional generation across a wide set of problems such as classifier-guided ImageNet modeling and compositional text-to-image generation.

Recently, data augmentation (DA) has emerged as a method for leveraging domain knowledge to inexpensively generate additional data in reinforcement learning (RL) tasks, often yielding substantial improvements in data efficiency. While prior work has demonstrated the utility of incorporating augmented data directly into model-free RL updates, it is not well-understood when a particular DA strategy will improve data efficiency. In this paper, we seek to identify general aspects of DA responsible for observed learning improvements. Our study focuses on sparse-reward tasks with dynamics-invariant data augmentation functions, serving as an initial step towards a more general understanding of DA and its integration into RL training. Experimentally, we isolate three relevant aspects of DA: state-action coverage, reward density, and the number of augmented transitions generated per update (the augmented replay ratio). From our experiments, we draw two conclusions: (1) increasing state-action coverage often has a much greater impact on data efficiency than increasing reward density, and (2) decreasing the augmented replay ratio substantially improves data efficiency. In fact, certain tasks in our empirical study are solvable only when the replay ratio is sufficiently low.

Large Language Models (LLMs) are difficult to fully fine-tune (e.g., with instructions or human feedback) due to their sheer number of parameters. A family of parameter-efficient sparse fine-tuning (SFT) methods have proven promising in terms of performance but their memory requirements increase proportionally to the size of the LLMs. In this work, we scale sparse fine-tuning to state-of-the-art LLMs like LLaMA 2 7B and 13B. At any given time, for a desired density level, we maintain an array of parameter indices and the deltas of these parameters relative to their pretrained values. We iterate among: (a) updating the active deltas, (b) pruning indices (based on the change of magnitude of their deltas) and (c) regrowth of indices. For regrowth, we explore two criteria based on either the accumulated gradients of a few candidate parameters or their approximate momenta estimated using the efficient SM3 optimizer. We experiment with instruction-tuning of LLMs on standard dataset mixtures, finding that SFT is often superior to popular parameter-efficient fine-tuning methods like LoRA (low-rank adaptation) in terms of performance and comparable in terms of run time. We additionally show that SFT is compatible with both quantization and efficient optimizers, to facilitate scaling to ever-larger model sizes. We release the code for SFT at https://github.com/AlanAnsell/peft and for the instruction-tuning experiments at https://github.com/ducdauge/sft-llm.

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.

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.

Dot-product attention mechanism plays a crucial role in modern deep architectures (e.g., Transformer) for sequence modeling, however, na\"ive exact computation of this model incurs quadratic time and memory complexities in sequence length, hindering the training of long-sequence models. Critical bottlenecks are due to the computation of partition functions in the denominator of softmax function as well as the multiplication of the softmax matrix with the matrix of values. Our key observation is that the former can be reduced to a variant of the kernel density estimation (KDE) problem, and an efficient KDE solver can be further utilized to accelerate the latter via subsampling-based fast matrix products. Our proposed KDEformer can approximate the attention in sub-quadratic time with provable spectral norm bounds, while all prior results merely provide entry-wise error bounds. Empirically, we verify that KDEformer outperforms other attention approximations in terms of accuracy, memory, and runtime on various pre-trained models. On BigGAN image generation, we achieve better generative scores than the exact computation with over 4times speedup. For ImageNet classification with T2T-ViT, KDEformer shows over 18times speedup while the accuracy drop is less than 0.5%.

Recent breakthroughs in text-to-image synthesis have been driven by diffusion models trained on billions of image-text pairs. Adapting this approach to 3D synthesis would require large-scale datasets of labeled 3D data and efficient architectures for denoising 3D data, neither of which currently exist. In this work, we circumvent these limitations by using a pretrained 2D text-to-image diffusion model to perform text-to-3D synthesis. We introduce a loss based on probability density distillation that enables the use of a 2D diffusion model as a prior for optimization of a parametric image generator. Using this loss in a DeepDream-like procedure, we optimize a randomly-initialized 3D model (a Neural Radiance Field, or NeRF) via gradient descent such that its 2D renderings from random angles achieve a low loss. The resulting 3D model of the given text can be viewed from any angle, relit by arbitrary illumination, or composited into any 3D environment. Our approach requires no 3D training data and no modifications to the image diffusion model, demonstrating the effectiveness of pretrained image diffusion models as priors.

Recent works for face editing usually manipulate the latent space of StyleGAN via the linear semantic directions. However, they usually suffer from the entanglement of facial attributes, need to tune the optimal editing strength, and are limited to binary attributes with strong supervision signals. This paper proposes a novel adaptive nonlinear latent transformation for disentangled and conditional face editing, termed AdaTrans. Specifically, our AdaTrans divides the manipulation process into several finer steps; i.e., the direction and size at each step are conditioned on both the facial attributes and the latent codes. In this way, AdaTrans describes an adaptive nonlinear transformation trajectory to manipulate the faces into target attributes while keeping other attributes unchanged. Then, AdaTrans leverages a predefined density model to constrain the learned trajectory in the distribution of latent codes by maximizing the likelihood of transformed latent code. Moreover, we also propose a disentangled learning strategy under a mutual information framework to eliminate the entanglement among attributes, which can further relax the need for labeled data. Consequently, AdaTrans enables a controllable face editing with the advantages of disentanglement, flexibility with non-binary attributes, and high fidelity. Extensive experimental results on various facial attributes demonstrate the qualitative and quantitative effectiveness of the proposed AdaTrans over existing state-of-the-art methods, especially in the most challenging scenarios with a large age gap and few labeled examples. The source code is available at https://github.com/Hzzone/AdaTrans.

The CLIP (Contrastive Language-Image Pretraining) model has exhibited outstanding performance in recognition problems, such as zero-shot image classification and object detection. However, its ability to count remains understudied due to the inherent challenges of transforming counting--a regression task--into a recognition task. In this paper, we investigate CLIP's potential in counting, focusing specifically on estimating crowd sizes. Existing classification-based crowd-counting methods have encountered issues, including inappropriate discretization strategies, which impede the application of CLIP and result in suboptimal performance. To address these challenges, we propose the Enhanced Blockwise Classification (EBC) framework. In contrast to previous methods, EBC relies on integer-valued bins that facilitate the learning of robust decision boundaries. Within our model-agnostic EBC framework, we introduce CLIP-EBC, the first fully CLIP-based crowd-counting model capable of generating density maps. Comprehensive evaluations across diverse crowd-counting datasets demonstrate the state-of-the-art performance of our methods. Particularly, EBC can improve existing models by up to 76.9%. Moreover, our CLIP-EBC model surpasses current crowd-counting methods, achieving mean absolute errors of 55.0 and 6.3 on ShanghaiTech part A and part B datasets, respectively. The code will be made publicly available.

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.

In this paper, we question if well pre-trained vision transformer (ViT) models could be used as teachers that exhibit scalable properties to advance cross architecture knowledge distillation (KD) research, in the context of using large-scale datasets for evaluation. To make this possible, our analysis underlines the importance of seeking effective strategies to align (1) feature computing paradigm differences, (2) model scale differences, and (3) knowledge density differences. By combining three coupled components namely cross attention projector, dual-view feature mimicking and teacher parameter perception tailored to address the above problems, we present a simple and effective KD method, called ScaleKD. Our method can train student backbones that span across a variety of convolutional neural network (CNN), multi-layer perceptron (MLP), and ViT architectures on image classification datasets, achieving state-of-the-art distillation performance. For instance, taking a well pre-trained Swin-L as the teacher model, our method gets 75.15%|82.03%|84.16%|78.63%|81.96%|83.93%|83.80%|85.53% top-1 accuracies for MobileNet-V1|ResNet-50|ConvNeXt-T|Mixer-S/16|Mixer-B/16|ViT-S/16|Swin-T|ViT-B/16 models trained on ImageNet-1K dataset from scratch, showing 3.05%|3.39%|2.02%|4.61%|5.52%|4.03%|2.62%|3.73% absolute gains to the individually trained counterparts. Intriguingly, when scaling up the size of teacher models or their pre-training datasets, our method showcases the desired scalable properties, bringing increasingly larger gains to student models. The student backbones trained by our method transfer well on downstream MS-COCO and ADE20K datasets. More importantly, our method could be used as a more efficient alternative to the time-intensive pre-training paradigm for any target student model if a strong pre-trained ViT is available, reducing the amount of viewed training samples up to 195x.

A normalizing flow models a complex probability density as an invertible transformation of a simple base density. Flows based on either coupling or autoregressive transforms both offer exact density evaluation and sampling, but rely on the parameterization of an easily invertible elementwise transformation, whose choice determines the flexibility of these models. Building upon recent work, we propose a fully-differentiable module based on monotonic rational-quadratic splines, which enhances the flexibility of both coupling and autoregressive transforms while retaining analytic invertibility. We demonstrate that neural spline flows improve density estimation, variational inference, and generative modeling of images.

Existing Score-Based Models (SBMs) can be categorized into constrained SBMs (CSBMs) or unconstrained SBMs (USBMs) according to their parameterization approaches. CSBMs model probability density functions as Boltzmann distributions, and assign their predictions as the negative gradients of some scalar-valued energy functions. On the other hand, USBMs employ flexible architectures capable of directly estimating scores without the need to explicitly model energy functions. In this paper, we demonstrate that the architectural constraints of CSBMs may limit their modeling ability. In addition, we show that USBMs' inability to preserve the property of conservativeness may lead to degraded performance in practice. To address the above issues, we propose Quasi-Conservative Score-Based Models (QCSBMs) for keeping the advantages of both CSBMs and USBMs. Our theoretical derivations demonstrate that the training objective of QCSBMs can be efficiently integrated into the training processes by leveraging the Hutchinson's trace estimator. In addition, our experimental results on the CIFAR-10, CIFAR-100, ImageNet, and SVHN datasets validate the effectiveness of QCSBMs. Finally, we justify the advantage of QCSBMs using an example of a one-layered autoencoder.

To generate evidence regarding the safety and efficacy of artificial intelligence (AI) enabled medical devices, AI models need to be evaluated on a diverse population of patient cases, some of which may not be readily available. We propose an evaluation approach for testing medical imaging AI models that relies on in silico imaging pipelines in which stochastic digital models of human anatomy (in object space) with and without pathology are imaged using a digital replica imaging acquisition system to generate realistic synthetic image datasets. Here, we release M-SYNTH, a dataset of cohorts with four breast fibroglandular density distributions imaged at different exposure levels using Monte Carlo x-ray simulations with the publicly available Virtual Imaging Clinical Trial for Regulatory Evaluation (VICTRE) toolkit. We utilize the synthetic dataset to analyze AI model performance and find that model performance decreases with increasing breast density and increases with higher mass density, as expected. As exposure levels decrease, AI model performance drops with the highest performance achieved at exposure levels lower than the nominal recommended dose for the breast type.

For companies with customer service, mapping intents inside their conversational data is crucial in building applications based on natural language understanding (NLU). Nevertheless, there is no established automated technique to gather the intents from noisy online chats or voice transcripts. Simple clustering approaches are not suited to intent-sparse dialogues. To solve this intent-landscape task, we propose an unsupervised pipeline that extracts the intents and the taxonomy of intents from real-world dialogues. Our pipeline mines intent-span candidates with an extractive Question-Answering Electra model and leverages sentence embeddings to apply a low-level density clustering followed by a top-level hierarchical clustering. Our results demonstrate the generalization ability of an ELECTRA large model fine-tuned on the SQuAD2 dataset to understand dialogues. With the right prompting question, this model achieves a rate of linguistic validation on intent spans beyond 85%. We furthermore reconstructed the intent schemes of five domains from the MultiDoGo dataset with an average recall of 94.3%.

Identifying Out-of-distribution (OOD) data is becoming increasingly critical as the real-world applications of deep learning methods expand. Post-hoc methods modify softmax scores fine-tuned on outlier data or leverage intermediate feature layers to identify distinctive patterns between In-Distribution (ID) and OOD samples. Other methods focus on employing diverse OOD samples to learn discrepancies between ID and OOD. These techniques, however, are typically dependent on the quality of the outlier samples assumed. Density-based methods explicitly model class-conditioned distributions but this requires long training time or retraining the classifier. To tackle these issues, we introduce FlowCon, a new density-based OOD detection technique. Our main innovation lies in efficiently combining the properties of normalizing flow with supervised contrastive learning, ensuring robust representation learning with tractable density estimation. Empirical evaluation shows the enhanced performance of our method across common vision datasets such as CIFAR-10 and CIFAR-100 pretrained on ResNet18 and WideResNet classifiers. We also perform quantitative analysis using likelihood plots and qualitative visualization using UMAP embeddings and demonstrate the robustness of the proposed method under various OOD contexts. Code will be open-sourced post decision.

Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

In Online Continual Learning (OCL) a learning system receives a stream of data and sequentially performs prediction and training steps. Important challenges in OCL are concerned with automatic adaptation to the particular non-stationary structure of the data, and with quantification of predictive uncertainty. Motivated by these challenges we introduce a probabilistic Bayesian online learning model by using a (possibly pretrained) neural representation and a state space model over the linear predictor weights. Non-stationarity over the linear predictor weights is modelled using a parameter drift transition density, parametrized by a coefficient that quantifies forgetting. Inference in the model is implemented with efficient Kalman filter recursions which track the posterior distribution over the linear weights, while online SGD updates over the transition dynamics coefficient allows to adapt to the non-stationarity seen in data. While the framework is developed assuming a linear Gaussian model, we also extend it to deal with classification problems and for fine-tuning the deep learning representation. In a set of experiments in multi-class classification using data sets such as CIFAR-100 and CLOC we demonstrate the predictive ability of the model and its flexibility to capture non-stationarity.

Machine learning-based unfolding has enabled unbinned and high-dimensional differential cross section measurements. Two main approaches have emerged in this research area: one based on discriminative models and one based on generative models. The main advantage of discriminative models is that they learn a small correction to a starting simulation while generative models scale better to regions of phase space with little data. We propose to use Schroedinger Bridges and diffusion models to create SBUnfold, an unfolding approach that combines the strengths of both discriminative and generative models. The key feature of SBUnfold is that its generative model maps one set of events into another without having to go through a known probability density as is the case for normalizing flows and standard diffusion models. We show that SBUnfold achieves excellent performance compared to state of the art methods on a synthetic Z+jets dataset.

Massive amounts of unlabelled data are captured by Earth Observation (EO) satellites, with the Sentinel-2 constellation generating 1.6 TB of data daily. This makes Remote Sensing a data-rich domain well suited to Machine Learning (ML) solutions. However, a bottleneck in applying ML models to EO is the lack of annotated data as annotation is a labour-intensive and costly process. As a result, research in this domain has focused on Self-Supervised Learning and Foundation Model approaches. This paper addresses the need to evaluate different Foundation Models on a fair and uniform benchmark by introducing the PhilEO Bench, a novel evaluation framework for EO Foundation Models. The framework comprises of a testbed and a novel 400 GB Sentinel-2 dataset containing labels for three downstream tasks, building density estimation, road segmentation, and land cover classification. We present experiments using our framework evaluating different Foundation Models, including Prithvi and SatMAE, at multiple n-shots and convergence rates.

Named entity recognition identifies common classes of entities in text, but these entity labels are generally sparse, limiting utility to downstream tasks. In this work we present ScienceExamCER, a densely-labeled semantic classification corpus of 133k mentions in the science exam domain where nearly all (96%) of content words have been annotated with one or more fine-grained semantic class labels including taxonomic groups, meronym groups, verb/action groups, properties and values, and synonyms. Semantic class labels are drawn from a manually-constructed fine-grained typology of 601 classes generated through a data-driven analysis of 4,239 science exam questions. We show an off-the-shelf BERT-based named entity recognition model modified for multi-label classification achieves an accuracy of 0.85 F1 on this task, suggesting strong utility for downstream tasks in science domain question answering requiring densely-labeled semantic classification.

Pulsar wind nebulae (PWNe), especially the young ones, are among the most energetic astrophysical sources in the Galaxy. It is usually believed that the spin-down energy injected from the pulsars is converted into magnetic field and relativistic electrons, but the possible presence of proton acceleration inside PWNe cannot be ruled out. Previous works have estimated the neutrino emission from PWNe using various source catalogs measured in gamma-rays. However, such results rely on the sensitivity of TeV gamma-ray observations and may omit the contribution by unresolved sources. Here we estimate the potential neutrino emission from a synthetic population of PWNe in the Galaxy with a focus on the ones that are still in the free expansion phase. In the calculation, we model the temporal evolution of the free-expanding PWNe and consider the transport of protons inside the PWNe. The Crab nebula is treated as a standard template for young PWNe to evaluate some model parameters, such as the energy conversion fraction of relativistic protons and the target gas density for the hadronic process, which are relevant to neutrino production. In the optimistic case, the neutrino flux from the simulated young PWNe may constitute to 5% of the measured flux by IceCube around 100 TeV. At higher energy around 1 PeV, the neutrino emission from the population highly depends on the injection spectral shape, and also on the emission of the nearby prominent sources.

Images produced by diffusion models are increasingly popular in digital artwork and visual marketing. However, such generated images might replicate content from existing ones and pose the challenge of content originality. Existing Image Copy Detection (ICD) models, though accurate in detecting hand-crafted replicas, overlook the challenge from diffusion models. This motivates us to introduce ICDiff, the first ICD specialized for diffusion models. To this end, we construct a Diffusion-Replication (D-Rep) dataset and correspondingly propose a novel deep embedding method. D-Rep uses a state-of-the-art diffusion model (Stable Diffusion V1.5) to generate 40, 000 image-replica pairs, which are manually annotated into 6 replication levels ranging from 0 (no replication) to 5 (total replication). Our method, PDF-Embedding, transforms the replication level of each image-replica pair into a probability density function (PDF) as the supervision signal. The intuition is that the probability of neighboring replication levels should be continuous and smooth. Experimental results show that PDF-Embedding surpasses protocol-driven methods and non-PDF choices on the D-Rep test set. Moreover, by utilizing PDF-Embedding, we find that the replication ratios of well-known diffusion models against an open-source gallery range from 10% to 20%.

Interval and large invasive breast cancers, which are associated with worse prognosis than other cancers, are usually detected at a late stage due to false negative assessments of screening mammograms. The missed screening-time detection is commonly caused by the tumor being obscured by its surrounding breast tissues, a phenomenon called masking. To study and benchmark mammographic masking of cancer, in this work we introduce CSAW-M, the largest public mammographic dataset, collected from over 10,000 individuals and annotated with potential masking. In contrast to the previous approaches which measure breast image density as a proxy, our dataset directly provides annotations of masking potential assessments from five specialists. We also trained deep learning models on CSAW-M to estimate the masking level and showed that the estimated masking is significantly more predictive of screening participants diagnosed with interval and large invasive cancers -- without being explicitly trained for these tasks -- than its breast density counterparts.

Large language models (LLMs) call for extension of context to handle many critical applications. However, the existing approaches are prone to expensive costs and inferior quality of context extension. In this work, we proposeExtensible Embedding, which realizes high-quality extension of LLM's context with strong flexibility and cost-effectiveness. Extensible embedding stand as an enhancement of typical token embedding, which represents the information for an extensible scope of context instead of a single token. By leveraging such compact input units of higher information density, the LLM can access to a vast scope of context even with a small context window. Extensible embedding is systematically optimized in architecture and training method, which leads to multiple advantages. 1) High flexibility of context extension, which flexibly supports ad-hoc extension of diverse context lengths. 2) Strong sample efficiency of training, which enables the embedding model to be learned in a cost-effective way. 3) Superior compatibility with the existing LLMs, where the extensible embedding can be seamlessly introduced as a plug-in component. Comprehensive evaluations on long-context language modeling and understanding tasks verify extensible embedding as an effective, efficient, flexible, and compatible method to extend the LLM's context.

We introduce a fully 3D, deep learning-based approach for the joint inversion of time-lapse surface gravity and seismic data for reconstructing subsurface density and velocity models. The target application of this proposed inversion approach is the prediction of subsurface CO2 plumes as a complementary tool for monitoring CO2 sequestration deployments. Our joint inversion technique outperforms deep learning-based gravity-only and seismic-only inversion models, achieving improved density and velocity reconstruction, accurate segmentation, and higher R-squared coefficients. These results indicate that deep learning-based joint inversion is an effective tool for CO_2 storage monitoring. Future work will focus on validating our approach with larger datasets, simulations with other geological storage sites, and ultimately field data.

Weakly-Supervised Scene Graph Generation (WSSGG) research has recently emerged as an alternative to the fully-supervised approach that heavily relies on costly annotations. In this regard, studies on WSSGG have utilized image captions to obtain unlocalized triplets while primarily focusing on grounding the unlocalized triplets over image regions. However, they have overlooked the two issues involved in the triplet formation process from the captions: 1) Semantic over-simplification issue arises when extracting triplets from captions, where fine-grained predicates in captions are undesirably converted into coarse-grained predicates, resulting in a long-tailed predicate distribution, and 2) Low-density scene graph issue arises when aligning the triplets in the caption with entity/predicate classes of interest, where many triplets are discarded and not used in training, leading to insufficient supervision. To tackle the two issues, we propose a new approach, i.e., Large Language Model for weakly-supervised SGG (LLM4SGG), where we mitigate the two issues by leveraging the LLM's in-depth understanding of language and reasoning ability during the extraction of triplets from captions and alignment of entity/predicate classes with target data. To further engage the LLM in these processes, we adopt the idea of Chain-of-Thought and the in-context few-shot learning strategy. To validate the effectiveness of LLM4SGG, we conduct extensive experiments on Visual Genome and GQA datasets, showing significant improvements in both Recall@K and mean Recall@K compared to the state-of-the-art WSSGG methods. A further appeal is that LLM4SGG is data-efficient, enabling effective model training with a small amount of training images.

Inspired by Geoffrey Hinton emphasis on generative modeling, To recognize shapes, first learn to generate them, we explore the use of 3D diffusion models for object classification. Leveraging the density estimates from these models, our approach, the Diffusion Classifier for 3D Objects (DC3DO), enables zero-shot classification of 3D shapes without additional training. On average, our method achieves a 12.5 percent improvement compared to its multiview counterparts, demonstrating superior multimodal reasoning over discriminative approaches. DC3DO employs a class-conditional diffusion model trained on ShapeNet, and we run inferences on point clouds of chairs and cars. This work highlights the potential of generative models in 3D object classification.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Deep generative models are proficient in generating realistic data but struggle with producing rare samples in low density regions due to their scarcity of training datasets and the mode collapse problem. While recent methods aim to improve the fidelity of generated samples, they often reduce diversity and coverage by ignoring rare and novel samples. This study proposes a novel approach for generating diverse rare samples from high-resolution image datasets with pretrained GANs. Our method employs gradient-based optimization of latent vectors within a multi-objective framework and utilizes normalizing flows for density estimation on the feature space. This enables the generation of diverse rare images, with controllable parameters for rarity, diversity, and similarity to a reference image. We demonstrate the effectiveness of our approach both qualitatively and quantitatively across various datasets and GANs without retraining or fine-tuning the pretrained GANs.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

The uniform information density (UID) hypothesis states that humans tend to distribute information roughly evenly across an utterance or discourse. Early evidence in support of the UID hypothesis came from Genzel & Charniak (2002), which proposed an entropy rate constancy principle based on the probability of English text under n-gram language models. We re-evaluate the claims of Genzel & Charniak (2002) with neural language models, failing to find clear evidence in support of entropy rate constancy. We conduct a range of experiments across datasets, model sizes, and languages and discuss implications for the uniform information density hypothesis and linguistic theories of efficient communication more broadly.

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for 2) classifying and clustering texts, 3) named entity recognition for large-scale text-mining, 4) abstractive summarization for generating titles of articles from abstracts, 5) text generation for suggesting abstracts from titles, 6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and 7) web-interface development for text and reference query. We primarily use the publicly available arXiv and Pubchem datasets but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library. ChemNLP is available at the websites: https://github.com/usnistgov/chemnlp and https://jarvis.nist.gov/jarvischemnlp.

Color centers in diamond, among them the negatively-charged germanium vacancy (GeV^-), are promising candidates for many applications of quantum optics such as a quantum network. For efficient implementation, the optical transitions need to be coupled to a single optical mode. Here, we demonstrate the transfer of a nanodiamond containing a single ingrown GeV- center with excellent optical properties to an open Fabry-P\'erot microcavity by nanomanipulation utilizing an atomic force microscope. Coupling of the GeV- defect to the cavity mode is achieved, while the optical resonator maintains a high finesse of F = 7,700 and a 48-fold spectral density enhancement is observed. This article demonstrates the integration of a GeV- defect with a Fabry-P\'erot microcavity under ambient conditions with the potential to extend the experiments to cryogenic temperatures towards an efficient spin-photon platform.

Meta-learning algorithms are able to learn a new task using previously learned knowledge, but they often require a large number of meta-training tasks which may not be readily available. To address this issue, we propose a method for few-shot learning with fewer tasks, which we call MetaModulation. The key idea is to use a neural network to increase the density of the meta-training tasks by modulating batch normalization parameters during meta-training. Additionally, we modify parameters at various network levels, rather than just a single layer, to increase task diversity. To account for the uncertainty caused by the limited training tasks, we propose a variational MetaModulation where the modulation parameters are treated as latent variables. We also introduce learning variational feature hierarchies by the variational MetaModulation, which modulates features at all layers and can consider task uncertainty and generate more diverse tasks. The ablation studies illustrate the advantages of utilizing a learnable task modulation at different levels and demonstrate the benefit of incorporating probabilistic variants in few-task meta-learning. Our MetaModulation and its variational variants consistently outperform state-of-the-art alternatives on four few-task meta-learning benchmarks.

We investigate the coupling effects of the two-phase interface, viscosity ratio, and density ratio of the dispersed phase to the continuous phase on the flow statistics in two-phase Taylor-Couette turbulence at a system Reynolds number of 6000 and a system Weber number of 10 using interface-resolved three-dimensional direct numerical simulations with the volume-of-fluid method. Our study focuses on four different scenarios: neutral droplets, low-viscosity droplets, light droplets, and low-viscosity light droplets. We find that neutral droplets and low-viscosity droplets primarily contribute to drag enhancement through the two-phase interface, while light droplets reduce the system's drag by explicitly reducing Reynolds stress due to the density dependence of Reynolds stress. Additionally, low-viscosity light droplets contribute to greater drag reduction by further reducing momentum transport near the inner cylinder and implicitly reducing Reynolds stress. While interfacial tension enhances turbulent kinetic energy (TKE) transport, drag enhancement is not strongly correlated with TKE transport for both neutral droplets and low-viscosity droplets. Light droplets primarily reduce the production term by diminishing Reynolds stress, whereas the density contrast between the phases boosts TKE transport near the inner wall. Therefore, the reduction in the dissipation rate is predominantly attributed to decreased turbulence production, causing drag reduction. For low-viscosity light droplets, the production term diminishes further, primarily due to their greater reduction in Reynolds stress, while reduced viscosity weakens the density difference's contribution to TKE transport near the inner cylinder, resulting in a more pronounced reduction in the dissipation rate and consequently stronger drag reduction. Our findings provide new insights into the turbulence modulation in two-phase flow.

The collisionless Boltzmann equation (CBE) is a fundamental equation that governs the dynamics of a broad range of astrophysical systems from space plasma to star clusters and galaxies. It is computationally expensive to integrate the CBE directly in a multi-dimensional phase space, and thus the applications to realistic astrophysical problems have been limited so far. Recently, Todorova & Steijl (2020) proposed an efficient quantum algorithm to solve the CBE with significantly reduced computational complexity. We extend the algorithm to perform quantum simulations of self-gravitating systems, incorporating the method to calculate gravity with the major Fourier modes of the density distribution extracted from the solution-encoding quantum state. Our method improves the dependency of time and space complexities on Nv , the number of grid points in each velocity coordinate, compared to the classical simulation methods. We then conduct some numerical demonstrations of our method. We first run a 1+1 dimensional test calculation of free streaming motion on 64*64 grids using 13 simulated qubits and validate our method. We then perform simulations of Jeans collapse, and compare the result with analytic and linear theory calculations. It will thus allow us to perform large-scale CBE simulations on future quantum computers.

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of 2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. In the low-data availability scenario, the testing error was estimated to 2mV for the SPM surrogate and 10mV for the P2D surrogate which could be mitigated with additional data.

Breast density estimation is one of the key tasks in recognizing individuals predisposed to breast cancer. It is often challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Most of the time, the breast density is estimated manually where a radiologist assigns one of the four density categories decided by the Breast Imaging and Reporting Data Systems (BI-RADS). There have been efforts in the direction of automating a breast density classification pipeline. Breast density estimation is one of the key tasks performed during a screening exam. Dense breasts are more susceptible to breast cancer. The density estimation is challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Traditional mammograms are being replaced by tomosynthesis and its other low radiation dose variants (for example Hologic' Intelligent 2D and C-View). Because of the low-dose requirement, increasingly more screening centers are favoring the Intelligent 2D view and C-View. Deep-learning studies for breast density estimation use only a single modality for training a neural network. However, doing so restricts the number of images in the dataset. In this paper, we show that a neural network trained on all the modalities at once performs better than a neural network trained on any single modality. We discuss these results using the area under the receiver operator characteristics curves.

Speech-based depression detection poses significant challenges for automated detection due to its unique manifestation across individuals and data scarcity. Addressing these challenges, we introduce DAAMAudioCNNLSTM and DAAMAudioTransformer, two parameter efficient and explainable models for audio feature extraction and depression detection. DAAMAudioCNNLSTM features a novel CNN-LSTM framework with multi-head Density Adaptive Attention Mechanism (DAAM), focusing dynamically on informative speech segments. DAAMAudioTransformer, leveraging a transformer encoder in place of the CNN-LSTM architecture, incorporates the same DAAM module for enhanced attention and interpretability. These approaches not only enhance detection robustness and interpretability but also achieve state-of-the-art performance: DAAMAudioCNNLSTM with an F1 macro score of 0.702 and DAAMAudioTransformer with an F1 macro score of 0.72 on the DAIC-WOZ dataset, without reliance on supplementary information such as vowel positions and speaker information during training/validation as in previous approaches. Both models' significant explainability and efficiency in leveraging speech signals for depression detection represent a leap towards more reliable, clinically useful diagnostic tools, promising advancements in speech and mental health care. To foster further research in this domain, we make our code publicly available.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

How should representations from complementary sensors be integrated for autonomous driving? Geometry-based sensor fusion has shown great promise for perception tasks such as object detection and motion forecasting. However, for the actual driving task, the global context of the 3D scene is key, e.g. a change in traffic light state can affect the behavior of a vehicle geometrically distant from that traffic light. Geometry alone may therefore be insufficient for effectively fusing representations in end-to-end driving models. In this work, we demonstrate that imitation learning policies based on existing sensor fusion methods under-perform in the presence of a high density of dynamic agents and complex scenarios, which require global contextual reasoning, such as handling traffic oncoming from multiple directions at uncontrolled intersections. Therefore, we propose TransFuser, a novel Multi-Modal Fusion Transformer, to integrate image and LiDAR representations using attention. We experimentally validate the efficacy of our approach in urban settings involving complex scenarios using the CARLA urban driving simulator. Our approach achieves state-of-the-art driving performance while reducing collisions by 76% compared to geometry-based fusion.

Compared to frame-based methods, computational neuromorphic imaging using event cameras offers significant advantages, such as minimal motion blur, enhanced temporal resolution, and high dynamic range. The multi-view consistency of Neural Radiance Fields combined with the unique benefits of event cameras, has spurred recent research into reconstructing NeRF from data captured by moving event cameras. While showing impressive performance, existing methods rely on ideal conditions with the availability of uniform and high-quality event sequences and accurate camera poses, and mainly focus on the object level reconstruction, thus limiting their practical applications. In this work, we propose AE-NeRF to address the challenges of learning event-based NeRF from non-ideal conditions, including non-uniform event sequences, noisy poses, and various scales of scenes. Our method exploits the density of event streams and jointly learn a pose correction module with an event-based NeRF (e-NeRF) framework for robust 3D reconstruction from inaccurate camera poses. To generalize to larger scenes, we propose hierarchical event distillation with a proposal e-NeRF network and a vanilla e-NeRF network to resample and refine the reconstruction process. We further propose an event reconstruction loss and a temporal loss to improve the view consistency of the reconstructed scene. We established a comprehensive benchmark that includes large-scale scenes to simulate practical non-ideal conditions, incorporating both synthetic and challenging real-world event datasets. The experimental results show that our method achieves a new state-of-the-art in event-based 3D reconstruction.

We study the problem of estimating optical flow from event cameras. One important issue is how to build a high-quality event-flow dataset with accurate event values and flow labels. Previous datasets are created by either capturing real scenes by event cameras or synthesizing from images with pasted foreground objects. The former case can produce real event values but with calculated flow labels, which are sparse and inaccurate. The later case can generate dense flow labels but the interpolated events are prone to errors. In this work, we propose to render a physically correct event-flow dataset using computer graphics models. In particular, we first create indoor and outdoor 3D scenes by Blender with rich scene content variations. Second, diverse camera motions are included for the virtual capturing, producing images and accurate flow labels. Third, we render high-framerate videos between images for accurate events. The rendered dataset can adjust the density of events, based on which we further introduce an adaptive density module (ADM). Experiments show that our proposed dataset can facilitate event-flow learning, whereas previous approaches when trained on our dataset can improve their performances constantly by a relatively large margin. In addition, event-flow pipelines when equipped with our ADM can further improve performances.

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate system sizes. Here, we introduce a new variation of constrained DFT (CDFT), wherein the constraint corresponds to a particular transition (T), or combination of transitions, between occupied and virtual orbitals, rather than a region of the simulation space as in traditional CDFT. We compare T-CDFT with TDDFT and DeltaSCF results for the low lying excited states (S_{1} and T_{1}) of a set of gas phase acene molecules and OLED emitters, as well as with reference results from the literature. At the PBE level of theory, T-CDFT outperforms DeltaSCF for both classes of molecules, while also proving to be more robust. For the local excitations seen in the acenes, T-CDFT and TDDFT perform equally well. For the charge-transfer (CT)-like excitations seen in the OLED molecules, T-CDFT also performs well, in contrast to the severe energy underestimation seen with TDDFT. In other words, T-CDFT is equally applicable to both local excitations and CT states, providing more reliable excitation energies at a much lower computational cost than TDDFT. T-CDFT is designed for large systems and has been implemented in the linear scaling BigDFT code. It is therefore ideally suited for exploring the effects of explicit environments on excitation energies, paving the way for future simulations of excited states in complex realistic morphologies, such as those which occur in OLED materials.

Recent advancements in generative modeling have made it possible to generate high-quality content from context information, but a key question remains: how to teach models to know when to generate content? To answer this question, this study proposes a novel event generative model that draws its statistical intuition from marked temporal point processes, and offers a clean, flexible, and computationally efficient solution for a wide range of applications involving multi-dimensional marks. We aim to capture the distribution of the point process without explicitly specifying the conditional intensity or probability density. Instead, we use a conditional generator that takes the history of events as input and generates the high-quality subsequent event that is likely to occur given the prior observations. The proposed framework offers a host of benefits, including exceptional efficiency in learning the model and generating samples, as well as considerable representational power to capture intricate dynamics in multi- or even high-dimensional event space. Our numerical results demonstrate superior performance compared to other state-of-the-art baselines.

Denoising diffusion probabilistic models have been recently proposed to generate high-quality samples by estimating the gradient of the data density. The framework defines the prior noise as a standard Gaussian distribution, whereas the corresponding data distribution may be more complicated than the standard Gaussian distribution, which potentially introduces inefficiency in denoising the prior noise into the data sample because of the discrepancy between the data and the prior. In this paper, we propose PriorGrad to improve the efficiency of the conditional diffusion model for speech synthesis (for example, a vocoder using a mel-spectrogram as the condition) by applying an adaptive prior derived from the data statistics based on the conditional information. We formulate the training and sampling procedures of PriorGrad and demonstrate the advantages of an adaptive prior through a theoretical analysis. Focusing on the speech synthesis domain, we consider the recently proposed diffusion-based speech generative models based on both the spectral and time domains and show that PriorGrad achieves faster convergence and inference with superior performance, leading to an improved perceptual quality and robustness to a smaller network capacity, and thereby demonstrating the efficiency of a data-dependent adaptive prior.

Generalized feed-forward Gaussian models have achieved significant progress in sparse-view 3D reconstruction by leveraging prior knowledge from large multi-view datasets. However, these models often struggle to represent high-frequency details due to the limited number of Gaussians. While the densification strategy used in per-scene 3D Gaussian splatting (3D-GS) optimization can be adapted to the feed-forward models, it may not be ideally suited for generalized scenarios. In this paper, we propose Generative Densification, an efficient and generalizable method to densify Gaussians generated by feed-forward models. Unlike the 3D-GS densification strategy, which iteratively splits and clones raw Gaussian parameters, our method up-samples feature representations from the feed-forward models and generates their corresponding fine Gaussians in a single forward pass, leveraging the embedded prior knowledge for enhanced generalization. Experimental results on both object-level and scene-level reconstruction tasks demonstrate that our method outperforms state-of-the-art approaches with comparable or smaller model sizes, achieving notable improvements in representing fine details.

Radiology reports are one of the main forms of communication between radiologists and other clinicians and contain important information for patient care. In order to use this information for research and automated patient care programs, it is necessary to convert the raw text into structured data suitable for analysis. State-of-the-art natural language processing (NLP) domain-specific contextual word embeddings have been shown to achieve impressive accuracy for these tasks in medicine, but have yet to be utilized for section structure segmentation. In this work, we pre-trained a contextual embedding BERT model using breast radiology reports and developed a classifier that incorporated the embedding with auxiliary global textual features in order to perform section segmentation. This model achieved a 98% accuracy at segregating free text reports sentence by sentence into sections of information outlined in the Breast Imaging Reporting and Data System (BI-RADS) lexicon, a significant improvement over the Classic BERT model without auxiliary information. We then evaluated whether using section segmentation improved the downstream extraction of clinically relevant information such as modality/procedure, previous cancer, menopausal status, the purpose of the exam, breast density, and breast MRI background parenchymal enhancement. Using the BERT model pre-trained on breast radiology reports combined with section segmentation resulted in an overall accuracy of 95.9% in the field extraction tasks. This is a 17% improvement compared to an overall accuracy of 78.9% for field extraction with models using Classic BERT embeddings and not using section segmentation. Our work shows the strength of using BERT in radiology report analysis and the advantages of section segmentation in identifying key features of patient factors recorded in breast radiology reports.

This paper introduces WaveGrad, a conditional model for waveform generation which estimates gradients of the data density. The model is built on prior work on score matching and diffusion probabilistic models. It starts from a Gaussian white noise signal and iteratively refines the signal via a gradient-based sampler conditioned on the mel-spectrogram. WaveGrad offers a natural way to trade inference speed for sample quality by adjusting the number of refinement steps, and bridges the gap between non-autoregressive and autoregressive models in terms of audio quality. We find that it can generate high fidelity audio samples using as few as six iterations. Experiments reveal WaveGrad to generate high fidelity audio, outperforming adversarial non-autoregressive baselines and matching a strong likelihood-based autoregressive baseline using fewer sequential operations. Audio samples are available at https://wavegrad.github.io/.

Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. These systems generically involve physics beyond the reach of equilibrium statistical mechanics, and a persistent challenge has been to understand the nature of their nonequilibrium states. The entropy production rate and the magnitude of the steady-state probability current provide quantitative ways to do so by measuring the breakdown of time-reversal symmetry and the strength of nonequilibrium transport of measure. Yet, their efficient computation has remained elusive, as they depend on the system's unknown and high-dimensional probability density. Here, building upon recent advances in generative modeling, we develop a deep learning framework that estimates the score of this density. We show that the score, together with the microscopic equations of motion, gives direct access to the entropy production rate, the probability current, and their decomposition into local contributions from individual particles, spatial regions, and degrees of freedom. To represent the score, we introduce a novel, spatially-local transformer-based network architecture that learns high-order interactions between particles while respecting their underlying permutation symmetry. We demonstrate the broad utility and scalability of the method by applying it to several high-dimensional systems of interacting active particles undergoing motility-induced phase separation (MIPS). We show that a single instance of our network trained on a system of 4096 particles at one packing fraction can generalize to other regions of the phase diagram, including systems with as many as 32768 particles. We use this observation to quantify the spatial structure of the departure from equilibrium in MIPS as a function of the number of particles and the packing fraction.

While there has been remarkable progress in the performance of visual recognition algorithms, the state-of-the-art models tend to be exceptionally data-hungry. Large labeled training datasets, expensive and tedious to produce, are required to optimize millions of parameters in deep network models. Lagging behind the growth in model capacity, the available datasets are quickly becoming outdated in terms of size and density. To circumvent this bottleneck, we propose to amplify human effort through a partially automated labeling scheme, leveraging deep learning with humans in the loop. Starting from a large set of candidate images for each category, we iteratively sample a subset, ask people to label them, classify the others with a trained model, split the set into positives, negatives, and unlabeled based on the classification confidence, and then iterate with the unlabeled set. To assess the effectiveness of this cascading procedure and enable further progress in visual recognition research, we construct a new image dataset, LSUN. It contains around one million labeled images for each of 10 scene categories and 20 object categories. We experiment with training popular convolutional networks and find that they achieve substantial performance gains when trained on this dataset.

An important challenge in machine translation (MT) is to generate high-quality and diverse translations. Prior work has shown that the estimated likelihood from the MT model correlates poorly with translation quality. In contrast, quality evaluation metrics (such as COMET or BLEURT) exhibit high correlations with human judgments, which has motivated their use as rerankers (such as quality-aware and minimum Bayes risk decoding). However, relying on a single translation with high estimated quality increases the chances of "gaming the metric''. In this paper, we address the problem of sampling a set of high-quality and diverse translations. We provide a simple and effective way to avoid over-reliance on noisy quality estimates by using them as the energy function of a Gibbs distribution. Instead of looking for a mode in the distribution, we generate multiple samples from high-density areas through the Metropolis-Hastings algorithm, a simple Markov chain Monte Carlo approach. The results show that our proposed method leads to high-quality and diverse outputs across multiple language pairs (Englishleftrightarrow{German, Russian}) with two strong decoder-only LLMs (Alma-7b, Tower-7b).

Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.

Conventional Computed Tomography (CT) methods require large numbers of noise-free projections for accurate density reconstructions, limiting their applicability to the more complex class of Cone Beam Geometry CT (CBCT) reconstruction. Recently, deep learning methods have been proposed to overcome these limitations, with methods based on neural fields (NF) showing strong performance, by approximating the reconstructed density through a continuous-in-space coordinate based neural network. Our focus is on improving such methods, however, unlike previous work, which requires training an NF from scratch for each new set of projections, we instead propose to leverage anatomical consistencies over different scans by training a single conditional NF on a dataset of projections. We propose a novel conditioning method where local modulations are modeled per patient as a field over the input domain through a Neural Modulation Field (NMF). The resulting Conditional Cone Beam Neural Tomography (CondCBNT) shows improved performance for both high and low numbers of available projections on noise-free and noisy data.

The benefit of transformers in large-scale 3D point cloud perception tasks, such as 3D object detection, is limited by their quadratic computation cost when modeling long-range relationships. In contrast, linear RNNs have low computational complexity and are suitable for long-range modeling. Toward this goal, we propose a simple and effective window-based framework built on LInear grOup RNN (i.e., perform linear RNN for grouped features) for accurate 3D object detection, called LION. The key property is to allow sufficient feature interaction in a much larger group than transformer-based methods. However, effectively applying linear group RNN to 3D object detection in highly sparse point clouds is not trivial due to its limitation in handling spatial modeling. To tackle this problem, we simply introduce a 3D spatial feature descriptor and integrate it into the linear group RNN operators to enhance their spatial features rather than blindly increasing the number of scanning orders for voxel features. To further address the challenge in highly sparse point clouds, we propose a 3D voxel generation strategy to densify foreground features thanks to linear group RNN as a natural property of auto-regressive models. Extensive experiments verify the effectiveness of the proposed components and the generalization of our LION on different linear group RNN operators including Mamba, RWKV, and RetNet. Furthermore, it is worth mentioning that our LION-Mamba achieves state-of-the-art on Waymo, nuScenes, Argoverse V2, and ONCE dataset. Last but not least, our method supports kinds of advanced linear RNN operators (e.g., RetNet, RWKV, Mamba, xLSTM and TTT) on small but popular KITTI dataset for a quick experience with our linear RNN-based framework.

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through samples, while the other is taken as a simple base density that is data-agnostic. In this work, using the framework of stochastic interpolants, we formalize how to couple the base and the target densities. This enables us to incorporate information about class labels or continuous embeddings to construct dynamical transport maps that serve as conditional generative models. We show that these transport maps can be learned by solving a simple square loss regression problem analogous to the standard independent setting. We demonstrate the usefulness of constructing dependent couplings in practice through experiments in super-resolution and in-painting.

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.

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.

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 astrophysical and cosmological analyses, the increasing quality and volume of astronomical data demand efficient and precise computational tools. This work introduces a novel adaptive algorithm for automatic knots (AutoKnots) allocation in spline interpolation, designed to meet user-defined precision requirements. Unlike traditional methods that rely on manually configured knot distributions with numerous parameters, the proposed technique automatically determines the optimal number and placement of knots based on interpolation error criteria. This simplifies configuration, often requiring only a single parameter. The algorithm progressively improves the interpolation by adaptively sampling the function-to-be-approximated, f(x), in regions where the interpolation error exceeds the desired threshold. All function evaluations contribute directly to the final approximation, ensuring efficiency. While each resampling step involves recomputing the interpolation table, this process is highly optimized and usually computationally negligible compared to the cost of evaluating f(x). We show the algorithm's efficacy through a series of precision tests on different functions. However, the study underscores the necessity for caution when dealing with certain function types, notably those featuring plateaus. To address this challenge, a heuristic enhancement is incorporated, improving accuracy in flat regions. This algorithm has been extensively used and tested over the years. NumCosmo includes a comprehensive set of unit tests that rigorously evaluate the algorithm both directly and indirectly, underscoring its robustness and reliability. As a practical application, we compute the surface mass density Sigma(R) and the average surface mass density Sigma(<R) for Navarro-Frenk-White and Hernquist halo density profiles, which provide analytical benchmarks. (abridged)

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.

Known for their impressive performance in generative modeling, diffusion models are attractive candidates for density-based anomaly detection. This paper investigates different variations of diffusion modeling for unsupervised and semi-supervised anomaly detection. In particular, we find that Denoising Diffusion Probability Models (DDPM) are performant on anomaly detection benchmarks yet computationally expensive. By simplifying DDPM in application to anomaly detection, we are naturally led to an alternative approach called Diffusion Time Estimation (DTE). DTE estimates the distribution over diffusion time for a given input and uses the mode or mean of this distribution as the anomaly score. We derive an analytical form for this density and leverage a deep neural network to improve inference efficiency. Through empirical evaluations on the ADBench benchmark, we demonstrate that all diffusion-based anomaly detection methods perform competitively for both semi-supervised and unsupervised settings. Notably, DTE achieves orders of magnitude faster inference time than DDPM, while outperforming it on this benchmark. These results establish diffusion-based anomaly detection as a scalable alternative to traditional methods and recent deep-learning techniques for standard unsupervised and semi-supervised anomaly detection settings.

We revisit the problem of sampling from a target distribution that has a smooth strongly log-concave density everywhere in mathbb R^p. In this context, if no additional density information is available, the randomized midpoint discretization for the kinetic Langevin diffusion is known to be the most scalable method in high dimensions with large condition numbers. Our main result is a nonasymptotic and easy to compute upper bound on the Wasserstein-2 error of this method. To provide a more thorough explanation of our method for establishing the computable upper bound, we conduct an analysis of the midpoint discretization for the vanilla Langevin process. This analysis helps to clarify the underlying principles and provides valuable insights that we use to establish an improved upper bound for the kinetic Langevin process with the midpoint discretization. Furthermore, by applying these techniques we establish new guarantees for the kinetic Langevin process with Euler discretization, which have a better dependence on the condition number than existing upper bounds.

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.

As AI model size grows, neural scaling laws have become a crucial tool to predict the improvements of large models when increasing capacity and the size of original (human or natural) training data. Yet, the widespread use of popular models means that the ecosystem of online data and text will co-evolve to progressively contain increased amounts of synthesized data. In this paper we ask: How will the scaling laws change in the inevitable regime where synthetic data makes its way into the training corpus? Will future models, still improve, or be doomed to degenerate up to total (model) collapse? We develop a theoretical framework of model collapse through the lens of scaling laws. We discover a wide range of decay phenomena, analyzing loss of scaling, shifted scaling with number of generations, the ''un-learning" of skills, and grokking when mixing human and synthesized data. Our theory is validated by large-scale experiments with a transformer on an arithmetic task and text generation using the large language model Llama2.

It is almost always easier to find an accurate-but-complex model than an accurate-yet-simple model. Finding optimal, sparse, accurate models of various forms (linear models with integer coefficients, decision sets, rule lists, decision trees) is generally NP-hard. We often do not know whether the search for a simpler model will be worthwhile, and thus we do not go to the trouble of searching for one. In this work, we ask an important practical question: can accurate-yet-simple models be proven to exist, or shown likely to exist, before explicitly searching for them? We hypothesize that there is an important reason that simple-yet-accurate models often do exist. This hypothesis is that the size of the Rashomon set is often large, where the Rashomon set is the set of almost-equally-accurate models from a function class. If the Rashomon set is large, it contains numerous accurate models, and perhaps at least one of them is the simple model we desire. In this work, we formally present the Rashomon ratio as a new gauge of simplicity for a learning problem, depending on a function class and a data set. The Rashomon ratio is the ratio of the volume of the set of accurate models to the volume of the hypothesis space, and it is different from standard complexity measures from statistical learning theory. Insight from studying the Rashomon ratio provides an easy way to check whether a simpler model might exist for a problem before finding it, namely whether several different machine learning methods achieve similar performance on the data. In that sense, the Rashomon ratio is a powerful tool for understanding why and when an accurate-yet-simple model might exist. If, as we hypothesize in this work, many real-world data sets admit large Rashomon sets, the implications are vast: it means that simple or interpretable models may often be used for high-stakes decisions without losing accuracy.

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.

We consider dense, associative neural-networks trained by a teacher (i.e., with supervision) and we investigate their computational capabilities analytically, via statistical-mechanics of spin glasses, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as quality and quantity of the training dataset, network storage and noise, that is valid in the limit of large network size and structureless datasets: these networks may work in a ultra-storage regime (where they can handle a huge amount of patterns, if compared with shallow neural networks) or in a ultra-detection regime (where they can perform pattern recognition at prohibitive signal-to-noise ratios, if compared with shallow neural networks). Guided by the random theory as a reference framework, we also test numerically learning, storing and retrieval capabilities shown by these networks on structured datasets as MNist and Fashion MNist. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate supervised learning in neural networks, beyond the shallow limit, in general.

Simulation-based inference with conditional neural density estimators is a powerful approach to solving inverse problems in science. However, these methods typically treat the underlying forward model as a black box, with no way to exploit geometric properties such as equivariances. Equivariances are common in scientific models, however integrating them directly into expressive inference networks (such as normalizing flows) is not straightforward. We here describe an alternative method to incorporate equivariances under joint transformations of parameters and data. Our method -- called group equivariant neural posterior estimation (GNPE) -- is based on self-consistently standardizing the "pose" of the data while estimating the posterior over parameters. It is architecture-independent, and applies both to exact and approximate equivariances. As a real-world application, we use GNPE for amortized inference of astrophysical binary black hole systems from gravitational-wave observations. We show that GNPE achieves state-of-the-art accuracy while reducing inference times by three orders of magnitude.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

In deep learning theory, the covariance matrix of the representations serves as a proxy to examine the network's trainability. Motivated by the success of Transformers, we study the covariance matrix of a modified Softmax-based attention model with skip connections in the proportional limit of infinite-depth-and-width. We show that at initialization the limiting distribution can be described by a stochastic differential equation (SDE) indexed by the depth-to-width ratio. To achieve a well-defined stochastic limit, the Transformer's attention mechanism is modified by centering the Softmax output at identity, and scaling the Softmax logits by a width-dependent temperature parameter. We examine the stability of the network through the corresponding SDE, showing how the scale of both the drift and diffusion can be elegantly controlled with the aid of residual connections. The existence of a stable SDE implies that the covariance structure is well-behaved, even for very large depth and width, thus preventing the notorious issues of rank degeneracy in deep attention models. Finally, we show, through simulations, that the SDE provides a surprisingly good description of the corresponding finite-size model. We coin the name shaped Transformer for these architectural modifications.

The rapid progress in generative models has resulted in impressive leaps in generation quality, blurring the lines between synthetic and real data. Web-scale datasets are now prone to the inevitable contamination by synthetic data, directly impacting the training of future generated models. Already, some theoretical results on self-consuming generative models (a.k.a., iterative retraining) have emerged in the literature, showcasing that either model collapse or stability could be possible depending on the fraction of generated data used at each retraining step. However, in practice, synthetic data is often subject to human feedback and curated by users before being used and uploaded online. For instance, many interfaces of popular text-to-image generative models, such as Stable Diffusion or Midjourney, produce several variations of an image for a given query which can eventually be curated by the users. In this paper, we theoretically study the impact of data curation on iterated retraining of generative models and show that it can be seen as an implicit preference optimization mechanism. However, unlike standard preference optimization, the generative model does not have access to the reward function or negative samples needed for pairwise comparisons. Moreover, our study doesn't require access to the density function, only to samples. We prove that, if the data is curated according to a reward model, then the expected reward of the iterative retraining procedure is maximized. We further provide theoretical results on the stability of the retraining loop when using a positive fraction of real data at each step. Finally, we conduct illustrative experiments on both synthetic datasets and on CIFAR10 showing that such a procedure amplifies biases of the reward model.

We study the scaling properties of latent diffusion models (LDMs) with an emphasis on their sampling efficiency. While improved network architecture and inference algorithms have shown to effectively boost sampling efficiency of diffusion models, the role of model size -- a critical determinant of sampling efficiency -- has not been thoroughly examined. Through empirical analysis of established text-to-image diffusion models, we conduct an in-depth investigation into how model size influences sampling efficiency across varying sampling steps. Our findings unveil a surprising trend: when operating under a given inference budget, smaller models frequently outperform their larger equivalents in generating high-quality results. Moreover, we extend our study to demonstrate the generalizability of the these findings by applying various diffusion samplers, exploring diverse downstream tasks, evaluating post-distilled models, as well as comparing performance relative to training compute. These findings open up new pathways for the development of LDM scaling strategies which can be employed to enhance generative capabilities within limited inference budgets.

Neural scaling laws (NSL) refer to the phenomenon where model performance improves with scale. Sharma & Kaplan analyzed NSL using approximation theory and predict that MSE losses decay as N^{-alpha}, alpha=4/d, where N is the number of model parameters, and d is the intrinsic input dimension. Although their theory works well for some cases (e.g., ReLU networks), we surprisingly find that a simple 1D problem y=x^2 manifests a different scaling law (alpha=1) from their predictions (alpha=4). We opened the neural networks and found that the new scaling law originates from lottery ticket ensembling: a wider network on average has more "lottery tickets", which are ensembled to reduce the variance of outputs. We support the ensembling mechanism by mechanistically interpreting single neural networks, as well as studying them statistically. We attribute the N^{-1} scaling law to the "central limit theorem" of lottery tickets. Finally, we discuss its potential implications for large language models and statistical physics-type theories of learning.

With the growth of model sizes and the scale of their deployment, their sheer size burdens the infrastructure requiring more network and more storage to accommodate these. While there is a vast model compression literature deleting parts of the model weights for faster inference, we investigate a more traditional type of compression - one that represents the model in a compact form and is coupled with a decompression algorithm that returns it to its original form and size - namely lossless compression. We present ZipNN a lossless compression tailored to neural networks. Somewhat surprisingly, we show that specific lossless compression can gain significant network and storage reduction on popular models, often saving 33% and at times reducing over 50% of the model size. We investigate the source of model compressibility and introduce specialized compression variants tailored for models that further increase the effectiveness of compression. On popular models (e.g. Llama 3) ZipNN shows space savings that are over 17% better than vanilla compression while also improving compression and decompression speeds by 62%. We estimate that these methods could save over an ExaByte per month of network traffic downloaded from a large model hub like Hugging Face.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

We consider dense, associative neural-networks trained with no supervision and we investigate their computational capabilities analytically, via a statistical-mechanics approach, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as the quality and quantity of the training dataset and the network storage, valid in the limit of large network size and structureless datasets. Moreover, we establish a bridge between macroscopic observables standardly used in statistical mechanics and loss functions typically used in the machine learning. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate neural networks in general.

Recent observations have revealed an unusual stellar distribution within the almost dark dwarf galaxy Nube. The galaxy exhibits a remarkably flat stellar distribution, with an effective radius of approximately 6.9 kpc, exceeding the typical size of dwarf galaxies and even surpassing that of ultra-diffuse galaxies (UDGs) with similar stellar masses. The dynamical heating effect of fuzzy dark matter (FDM) may offer an explanation for this extremely diffuse stellar distribution in Nube. In this research, we utilize simulation techniques to investigate this issue and find that a particle mass O (1)times 10^{-23} eV offers a plausible explanation for this peculiar stellar distribution anomaly.

Recent work has identified simple empirical scaling laws for language models, linking compute budget, dataset size, model size, and autoregressive modeling loss. The validity of these simple power laws across orders of magnitude in model scale provides compelling evidence that larger models are also more capable models. However, scaling up models under the constraints of hardware and infrastructure is no easy feat, and rapidly becomes a hard and expensive engineering problem. We investigate ways to tentatively cheat scaling laws, and train larger models for cheaper. We emulate an increase in effective parameters, using efficient approximations: either by doping the models with frozen random parameters, or by using fast structured transforms in place of dense linear layers. We find that the scaling relationship between test loss and compute depends only on the actual number of trainable parameters; scaling laws cannot be deceived by spurious parameters.

We consider the solvable neural scaling model with three parameters: data complexity, target complexity, and model-parameter-count. We use this neural scaling model to derive new predictions about the compute-limited, infinite-data scaling law regime. To train the neural scaling model, we run one-pass stochastic gradient descent on a mean-squared loss. We derive a representation of the loss curves which holds over all iteration counts and improves in accuracy as the model parameter count grows. We then analyze the compute-optimal model-parameter-count, and identify 4 phases (+3 subphases) in the data-complexity/target-complexity phase-plane. The phase boundaries are determined by the relative importance of model capacity, optimizer noise, and embedding of the features. We furthermore derive, with mathematical proof and extensive numerical evidence, the scaling-law exponents in all of these phases, in particular computing the optimal model-parameter-count as a function of floating point operation budget.

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality. For example, extending the inference process with auxiliary variables leads to improved sample quality. While there are many such multivariate diffusions to explore, each new one requires significant model-specific analysis, hindering rapid prototyping and evaluation. In this work, we study Multivariate Diffusion Models (MDMs). For any number of auxiliary variables, we provide a recipe for maximizing a lower-bound on the MDMs likelihood without requiring any model-specific analysis. We then demonstrate how to parameterize the diffusion for a specified target noise distribution; these two points together enable optimizing the inference diffusion process. Optimizing the diffusion expands easy experimentation from just a few well-known processes to an automatic search over all linear diffusions. To demonstrate these ideas, we introduce two new specific diffusions as well as learn a diffusion process on the MNIST, CIFAR10, and ImageNet32 datasets. We show learned MDMs match or surpass bits-per-dims (BPDs) relative to fixed choices of diffusions for a given dataset and model architecture.

Large language models (LLMs) have demonstrated remarkable abilities in representation learning for program synthesis and understanding tasks. The quality of the learned representations appears to be dictated by the neural scaling laws as a function of the number of model parameters and observations, while imposing upper bounds on the model performance by the amount of available data and compute, which is costly. In this study, we attempt to render the training of LLMs for program synthesis more efficient by unifying four key components: (1) model architectures, (2) learning methods, (3) infill sampling, and, (4) data distributions. Specifically, for the model architecture, we attempt to unify encoder and decoder-based models into a single prefix-LM. For learning methods, (i) causal language modeling, (ii) span corruption, (iii) infilling are unified into a simple learning algorithm. For infill sampling, we explore the claim of a "free lunch" hypothesis. For data distributions, the effect of a mixture distribution of programming and natural languages on model performance is explored. We conduct a comprehensive series of empirical experiments on 1B LLMs, for which failures and successes of this exploration are distilled into four lessons. We will provide a final recipe for training and release CodeGen2 models in size 1B, 3.7B, 7B, and, 16B parameters, along with the training framework as open-source: https://github.com/salesforce/CodeGen2.

We study nonparametric density estimation in non-stationary drift settings. Given a sequence of independent samples taken from a distribution that gradually changes in time, the goal is to compute the best estimate for the current distribution. We prove tight minimax risk bounds for both discrete and continuous smooth densities, where the minimum is over all possible estimates and the maximum is over all possible distributions that satisfy the drift constraints. Our technique handles a broad class of drift models, and generalizes previous results on agnostic learning under drift.

Abstractive summarization models are commonly trained using maximum likelihood estimation, which assumes a deterministic (one-point) target distribution in which an ideal model will assign all the probability mass to the reference summary. This assumption may lead to performance degradation during inference, where the model needs to compare several system-generated (candidate) summaries that have deviated from the reference summary. To address this problem, we propose a novel training paradigm which assumes a non-deterministic distribution so that different candidate summaries are assigned probability mass according to their quality. Our method achieves a new state-of-the-art result on the CNN/DailyMail (47.78 ROUGE-1) and XSum (49.07 ROUGE-1) datasets. Further analysis also shows that our model can estimate probabilities of candidate summaries that are more correlated with their level of quality.

The choice of approximate posterior distribution is one of the core problems in variational inference. Most applications of variational inference employ simple families of posterior approximations in order to allow for efficient inference, focusing on mean-field or other simple structured approximations. This restriction has a significant impact on the quality of inferences made using variational methods. We introduce a new approach for specifying flexible, arbitrarily complex and scalable approximate posterior distributions. Our approximations are distributions constructed through a normalizing flow, whereby a simple initial density is transformed into a more complex one by applying a sequence of invertible transformations until a desired level of complexity is attained. We use this view of normalizing flows to develop categories of finite and infinitesimal flows and provide a unified view of approaches for constructing rich posterior approximations. We demonstrate that the theoretical advantages of having posteriors that better match the true posterior, combined with the scalability of amortized variational approaches, provides a clear improvement in performance and applicability of variational inference.

Consider a random uniform sample of n points in a compact region A of Euclidean d-space, d geq 2, with a smooth or (when d=2) polygonal boundary. Fix k bf N. Let T_{n,k} be the threshold r at which the geometric graph on these n vertices with distance parameter r becomes k-connected. We show that if d=2 then n (pi/|A|) T_{n,1}^2 - log n is asymptotically standard Gumbel. For (d,k) neq (2,1), it is n (theta_d/|A|) T_{n,k}^d - (2-2/d) log n - (4-2k-2/d) log log n that converges in distribution to a nondegenerate limit, where theta_d is the volume of the unit ball. The limit is Gumbel with scale parameter 2 except when (d,k)=(2,2) where the limit is two component extreme value distributed. The different cases reflect the fact that boundary effects are more more important in some cases than others. We also give similar results for the largest k-nearest neighbour link U_{n,k} in the sample, and show T_{n,k}=U_{n,k} with high probability. We provide estimates on rates of convergence and give similar results for Poisson samples in A. Finally, we give similar results even for non-uniform samples, with a less explicit sequence of centring constants.

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.

Score-based diffusion models have emerged as one of the most promising frameworks for deep generative modelling, due to their state-of-the art performance in many generation tasks while relying on mathematical foundations such as stochastic differential equations (SDEs) and ordinary differential equations (ODEs). Empirically, it has been reported that ODE based samples are inferior to SDE based samples. In this paper we rigorously describe the range of dynamics and approximations that arise when training score-based diffusion models, including the true SDE dynamics, the neural approximations, the various approximate particle dynamics that result, as well as their associated Fokker--Planck equations and the neural network approximations of these Fokker--Planck equations. We systematically analyse the difference between the ODE and SDE dynamics of score-based diffusion models, and link it to an associated Fokker--Planck equation. We derive a theoretical upper bound on the Wasserstein 2-distance between the ODE- and SDE-induced distributions in terms of a Fokker--Planck residual. We also show numerically that conventional score-based diffusion models can exhibit significant differences between ODE- and SDE-induced distributions which we demonstrate using explicit comparisons. Moreover, we show numerically that reducing the Fokker--Planck residual by adding it as an additional regularisation term leads to closing the gap between ODE- and SDE-induced distributions. Our experiments suggest that this regularisation can improve the distribution generated by the ODE, however that this can come at the cost of degraded SDE sample quality.

Modern ML applications increasingly rely on complex deep learning models and large datasets. There has been an exponential growth in the amount of computation needed to train the largest models. Therefore, to scale computation and data, these models are inevitably trained in a distributed manner in clusters of nodes, and their updates are aggregated before being applied to the model. However, a distributed setup is prone to Byzantine failures of individual nodes, components, and software. With data augmentation added to these settings, there is a critical need for robust and efficient aggregation systems. We define the quality of workers as reconstruction ratios in (0,1], and formulate aggregation as a Maximum Likelihood Estimation procedure using Beta densities. We show that the Regularized form of log-likelihood wrt subspace can be approximately solved using iterative least squares solver, and provide convergence guarantees using recent Convex Optimization landscape results. Our empirical findings demonstrate that our approach significantly enhances the robustness of state-of-the-art Byzantine resilient aggregators. We evaluate our method in a distributed setup with a parameter server, and show simultaneous improvements in communication efficiency and accuracy across various tasks. The code is publicly available at https://github.com/hamidralmasi/FlagAggregator

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.

Galaxy clusters selected based on overdensities of galaxies in photometric surveys provide the largest cluster samples. Yet modeling the selection function of such samples is complicated by non-cluster members projected along the line of sight (projection effects) and the potential detection of unvirialized objects (contamination). We empirically constrain the magnitude of these effects by cross-matching galaxy clusters selected in the Dark Energy survey data with the \rdmpr, algorithm with significant detections in three South Pole Telescope surveys (SZ, pol-ECS, pol-500d). For matched clusters, we augment the \rdmpr,catalog by the SPT detection significance. For unmatched objects we use the SPT detection threshold as an upper limit on the SZe signature. Using a Bayesian population model applied to the collected multi-wavelength data, we explore various physically motivated models to describe the relationship between observed richness and halo mass. Our analysis reveals the limitations of a simple lognormal scatter model in describing the data. We rule out significant contamination by unvirialized objects at the high-richness end of the sample. While dedicated simulations offer a well-fitting calibration of projection effects, our findings suggest the presence of redshift-dependent trends that these simulations may not have captured. Our findings highlight that modeling the selection function of optically detected clusters remains a complicated challenge, requiring a combination of simulation and data-driven approaches.

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., k-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

Model pruning seeks to induce sparsity in a deep neural network's various connection matrices, thereby reducing the number of nonzero-valued parameters in the model. Recent reports (Han et al., 2015; Narang et al., 2017) prune deep networks at the cost of only a marginal loss in accuracy and achieve a sizable reduction in model size. This hints at the possibility that the baseline models in these experiments are perhaps severely over-parameterized at the outset and a viable alternative for model compression might be to simply reduce the number of hidden units while maintaining the model's dense connection structure, exposing a similar trade-off in model size and accuracy. We investigate these two distinct paths for model compression within the context of energy-efficient inference in resource-constrained environments and propose a new gradual pruning technique that is simple and straightforward to apply across a variety of models/datasets with minimal tuning and can be seamlessly incorporated within the training process. We compare the accuracy of large, but pruned models (large-sparse) and their smaller, but dense (small-dense) counterparts with identical memory footprint. Across a broad range of neural network architectures (deep CNNs, stacked LSTM, and seq2seq LSTM models), we find large-sparse models to consistently outperform small-dense models and achieve up to 10x reduction in number of non-zero parameters with minimal loss in accuracy.

There has been a recent surge of interest in modeling neural networks (NNs) as Gaussian processes. In the limit of a NN of infinite width the NN becomes equivalent to a Gaussian process. Here we demonstrate that for an ensemble of large, finite, fully connected networks with a single hidden layer the distribution of outputs at initialization is well described by a Gaussian perturbed by the fourth Hermite polynomial for weights drawn from a symmetric distribution. We show that the scale of the perturbation is inversely proportional to the number of units in the NN and that higher order terms decay more rapidly, thereby recovering the Edgeworth expansion. We conclude by observing that understanding how this perturbation changes under training would reveal the regimes in which the Gaussian process framework is valid to model NN behavior.

We present a conceptual framework, datamodeling, for analyzing the behavior of a model class in terms of the training data. For any fixed "target" example x, training set S, and learning algorithm, a datamodel is a parameterized function 2^S to R that for any subset of S' subset S -- using only information about which examples of S are contained in S' -- predicts the outcome of training a model on S' and evaluating on x. Despite the potential complexity of the underlying process being approximated (e.g., end-to-end training and evaluation of deep neural networks), we show that even simple linear datamodels can successfully predict model outputs. We then demonstrate that datamodels give rise to a variety of applications, such as: accurately predicting the effect of dataset counterfactuals; identifying brittle predictions; finding semantically similar examples; quantifying train-test leakage; and embedding data into a well-behaved and feature-rich representation space. Data for this paper (including pre-computed datamodels as well as raw predictions from four million trained deep neural networks) is available at https://github.com/MadryLab/datamodels-data .

Diffusion models are a class of generative models that learn to synthesize samples by inverting a diffusion process that gradually maps data into noise. While these models have enjoyed great success recently, a full theoretical understanding of their observed properties is still lacking, in particular, their weak sensitivity to the choice of noise family and the role of adequate scheduling of noise levels for good synthesis. By identifying a correspondence between diffusion models and a well-known paradigm in cognitive science known as serial reproduction, whereby human agents iteratively observe and reproduce stimuli from memory, we show how the aforementioned properties of diffusion models can be explained as a natural consequence of this correspondence. We then complement our theoretical analysis with simulations that exhibit these key features. Our work highlights how classic paradigms in cognitive science can shed light on state-of-the-art machine learning problems.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

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.

Denoising diffusion probabilistic models (DDPM) are a class of generative models which have recently been shown to produce excellent samples. We show that with a few simple modifications, DDPMs can also achieve competitive log-likelihoods while maintaining high sample quality. Additionally, we find that learning variances of the reverse diffusion process allows sampling with an order of magnitude fewer forward passes with a negligible difference in sample quality, which is important for the practical deployment of these models. We additionally use precision and recall to compare how well DDPMs and GANs cover the target distribution. Finally, we show that the sample quality and likelihood of these models scale smoothly with model capacity and training compute, making them easily scalable. We release our code at https://github.com/openai/improved-diffusion

Small, highly trained, open-source large language models are widely used due to their inference efficiency, but further improving their quality remains a challenge. Sparse upcycling is a promising approach that transforms a pretrained dense model into a Mixture-of-Experts (MoE) architecture, increasing the model's parameter count and quality. In this work, we compare the effectiveness of sparse upcycling against continued pretraining (CPT) across different model sizes, compute budgets, and pretraining durations. Our experiments show that sparse upcycling can achieve better quality, with improvements of over 20% relative to CPT in certain scenarios. However, this comes with a significant inference cost, leading to 40% slowdowns in high-demand inference settings for larger models. Our findings highlight the trade-off between model quality and inference efficiency, offering insights for practitioners seeking to balance model quality and deployment constraints.

We develop a general approach to distill symbolic representations of a learned deep model by introducing strong inductive biases. We focus on Graph Neural Networks (GNNs). The technique works as follows: we first encourage sparse latent representations when we train a GNN in a supervised setting, then we apply symbolic regression to components of the learned model to extract explicit physical relations. We find the correct known equations, including force laws and Hamiltonians, can be extracted from the neural network. We then apply our method to a non-trivial cosmology example-a detailed dark matter simulation-and discover a new analytic formula which can predict the concentration of dark matter from the mass distribution of nearby cosmic structures. The symbolic expressions extracted from the GNN using our technique also generalized to out-of-distribution data better than the GNN itself. Our approach offers alternative directions for interpreting neural networks and discovering novel physical principles from the representations they learn.

We show that feedforward neural networks with ReLU activation generalize on low complexity data, suitably defined. Given i.i.d. data generated from a simple programming language, the minimum description length (MDL) feedforward neural network which interpolates the data generalizes with high probability. We define this simple programming language, along with a notion of description length of such networks. We provide several examples on basic computational tasks, such as checking primality of a natural number, and more. For primality testing, our theorem shows the following. Suppose that we draw an i.i.d. sample of Theta(N^{delta}ln N) numbers uniformly at random from 1 to N, where deltain (0,1). For each number x_i, let y_i = 1 if x_i is a prime and 0 if it is not. Then with high probability, the MDL network fitted to this data accurately answers whether a newly drawn number between 1 and N is a prime or not, with test error leq O(N^{-delta}). Note that the network is not designed to detect primes; minimum description learning discovers a network which does so.

We show that deep belief networks with binary hidden units can approximate any multivariate probability density under very mild integrability requirements on the parental density of the visible nodes. The approximation is measured in the L^q-norm for qin[1,infty] (q=infty corresponding to the supremum norm) and in Kullback-Leibler divergence. Furthermore, we establish sharp quantitative bounds on the approximation error in terms of the number of hidden units.

The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) -- an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

How might one test the hypothesis that networks were sampled from the same distribution? Here, we compare two statistical tests that use subgraph counts to address this question. The first uses the empirical subgraph densities themselves as estimates of those of the underlying distribution. The second test uses a new approach that converts these subgraph densities into estimates of the graph cumulants of the distribution (without any increase in computational complexity). We demonstrate -- via theory, simulation, and application to real data -- the superior statistical power of using graph cumulants. In summary, when analyzing data using subgraph/motif densities, we suggest using the corresponding graph cumulants instead.

Ultralight dark matter is an interesting dark matter candidate describing the lightest end of the mass parameter space. This model produces an oscillating granular pattern in halo densities. These fluctuations have the potential to produce a time-varying density along the line of sight creating a small lensing signal for any stars observed through a dark matter halo which oscillates on the de Broglie timescale. In this work, we study this stochastic lensing signal taking into account the impact of density granules as well as the central soliton. We calculate the amplitude and temporal properties of this signal and estimate how stellar observations may be used to constrain the ultralight dark matter mass and abundance.

Precision and Recall are two prominent metrics of generative performance, which were proposed to separately measure the fidelity and diversity of generative models. Given their central role in comparing and improving generative models, understanding their limitations are crucially important. To that end, in this work, we identify a critical flaw in the common approximation of these metrics using k-nearest-neighbors, namely, that the very interpretations of fidelity and diversity that are assigned to Precision and Recall can fail in high dimensions, resulting in very misleading conclusions. Specifically, we empirically and theoretically show that as the number of dimensions grows, two model distributions with supports at equal point-wise distance from the support of the real distribution, can have vastly different Precision and Recall regardless of their respective distributions, hence an emergent asymmetry in high dimensions. Based on our theoretical insights, we then provide simple yet effective modifications to these metrics to construct symmetric metrics regardless of the number of dimensions. Finally, we provide experiments on real-world datasets to illustrate that the identified flaw is not merely a pathological case, and that our proposed metrics are effective in alleviating its impact.

Detecting out-of-distribution (OOD) data is a critical challenge in machine learning due to model overconfidence, often without awareness of their epistemological limits. We hypothesize that ``neural collapse'', a phenomenon affecting in-distribution data for models trained beyond loss convergence, also influences OOD data. To benefit from this interplay, we introduce NECO, a novel post-hoc method for OOD detection, which leverages the geometric properties of ``neural collapse'' and of principal component spaces to identify OOD data. Our extensive experiments demonstrate that NECO achieves state-of-the-art results on both small and large-scale OOD detection tasks while exhibiting strong generalization capabilities across different network architectures. Furthermore, we provide a theoretical explanation for the effectiveness of our method in OOD detection. Code is available at https://gitlab.com/drti/neco

Convolutional Neural Networks have been shown to be vulnerable to adversarial examples, which are known to locate in subspaces close to where normal data lies but are not naturally occurring and of low probability. In this work, we investigate the potential effect defense techniques have on the geometry of the likelihood landscape - likelihood of the input images under the trained model. We first propose a way to visualize the likelihood landscape leveraging an energy-based model interpretation of discriminative classifiers. Then we introduce a measure to quantify the flatness of the likelihood landscape. We observe that a subset of adversarial defense techniques results in a similar effect of flattening the likelihood landscape. We further explore directly regularizing towards a flat landscape for adversarial robustness.

The conventional evaluation protocols on machine learning models rely heavily on a labeled, i.i.d-assumed testing dataset, which is not often present in real world applications. The Automated Model Evaluation (AutoEval) shows an alternative to this traditional workflow, by forming a proximal prediction pipeline of the testing performance without the presence of ground-truth labels. Despite its recent successes, the AutoEval frameworks still suffer from an overconfidence issue, substantial storage and computational cost. In that regard, we propose a novel measure -- Meta-Distribution Energy (MDE) -- that allows the AutoEval framework to be both more efficient and effective. The core of the MDE is to establish a meta-distribution statistic, on the information (energy) associated with individual samples, then offer a smoother representation enabled by energy-based learning. We further provide our theoretical insights by connecting the MDE with the classification loss. We provide extensive experiments across modalities, datasets and different architectural backbones to validate MDE's validity, together with its superiority compared with prior approaches. We also prove MDE's versatility by showing its seamless integration with large-scale models, and easy adaption to learning scenarios with noisy- or imbalanced- labels. Code and data are available: https://github.com/pengr/Energy_AutoEval

We derive a minimalist but powerful deterministic denoising-diffusion model. While denoising diffusion has shown great success in many domains, its underlying theory remains largely inaccessible to non-expert users. Indeed, an understanding of graduate-level concepts such as Langevin dynamics or score matching appears to be required to grasp how it works. We propose an alternative approach that requires no more than undergrad calculus and probability. We consider two densities and observe what happens when random samples from these densities are blended (linearly interpolated). We show that iteratively blending and deblending samples produces random paths between the two densities that converge toward a deterministic mapping. This mapping can be evaluated with a neural network trained to deblend samples. We obtain a model that behaves like deterministic denoising diffusion: it iteratively maps samples from one density (e.g., Gaussian noise) to another (e.g., cat images). However, compared to the state-of-the-art alternative, our model is simpler to derive, simpler to implement, more numerically stable, achieves higher quality results in our experiments, and has interesting connections to computer graphics.

We present the results of a systematic search for candidate quiescent galaxies in the distant Universe in eleven JWST fields with publicly available observations collected during the first three months of operations and covering an effective sky area of sim145 arcmin^2. We homogeneously reduce the new JWST data and combine them with existing observations from the Hubble,Space,Telescope. We select a robust sample of sim80 candidate quiescent and quenching galaxies at 3 < z < 5 using two methods: (1) based on their rest-frame UVJ colors, and (2) a novel quantitative approach based on Gaussian Mixture Modeling of the NUV-U, U-V, and V-J rest-frame color space, which is more sensitive to recently quenched objects. We measure comoving number densities of massive (M_stargeq 10^{10.6} M_odot) quiescent galaxies consistent with previous estimates relying on ground-based observations, after homogenizing the results in the literature with our mass and redshift intervals. However, we find significant field-to-field variations of the number densities up to a factor of 2-3, highlighting the effect of cosmic variance and suggesting the presence of overdensities of red quiescent galaxies at z>3, as it could be expected for highly clustered massive systems. Importantly, JWST enables the robust identification of quenching/quiescent galaxy candidates at lower masses and higher redshifts than before, challenging standard formation scenarios. All data products, including the literature compilation, are made publicly available.

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

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.

In mixtures-of-experts (ME) model, where a number of submodels (experts) are combined, there have been two longstanding problems: (i) how many experts should be chosen, given the size of the training data? (ii) given the total number of parameters, is it better to use a few very complex experts, or is it better to combine many simple experts? In this paper, we try to provide some insights to these problems through a theoretic study on a ME structure where m experts are mixed, with each expert being related to a polynomial regression model of order k. We study the convergence rate of the maximum likelihood estimator (MLE), in terms of how fast the Kullback-Leibler divergence of the estimated density converges to the true density, when the sample size n increases. The convergence rate is found to be dependent on both m and k, and certain choices of m and k are found to produce optimal convergence rates. Therefore, these results shed light on the two aforementioned important problems: on how to choose m, and on how m and k should be compromised, for achieving good convergence rates.

We analyze a family of large language models in such a lightweight manner that can be done on a single GPU. Specifically, we focus on the OPT family of models ranging from 125m to 66b parameters and rely only on whether an FFN neuron is activated or not. First, we find that the early part of the network is sparse and represents many discrete features. Here, many neurons (more than 70% in some layers of the 66b model) are "dead", i.e. they never activate on a large collection of diverse data. At the same time, many of the alive neurons are reserved for discrete features and act as token and n-gram detectors. Interestingly, their corresponding FFN updates not only promote next token candidates as could be expected, but also explicitly focus on removing the information about triggering them tokens, i.e., current input. To the best of our knowledge, this is the first example of mechanisms specialized at removing (rather than adding) information from the residual stream. With scale, models become more sparse in a sense that they have more dead neurons and token detectors. Finally, some neurons are positional: them being activated or not depends largely (or solely) on position and less so (or not at all) on textual data. We find that smaller models have sets of neurons acting as position range indicators while larger models operate in a less explicit manner.

In this work, we study how well the learned weights of a neural network utilize the space available to them. This notion is related to capacity, but additionally incorporates the interaction of the network architecture with the dataset. Most learned weights appear to be full rank, and are therefore not amenable to low rank decomposition. This deceptively implies that the weights are utilizing the entire space available to them. We propose a simple data-driven transformation that projects the weights onto the subspace where the data and the weight interact. This preserves the functional mapping of the layer and reveals its low rank structure. In our findings, we conclude that most models utilize a fraction of the available space. For instance, for ViTB-16 and ViTL-16 trained on ImageNet, the mean layer utilization is 35% and 20% respectively. Our transformation results in reducing the parameters to 50% and 25% respectively, while resulting in less than 0.2% accuracy drop after fine-tuning. We also show that self-supervised pre-training drives this utilization up to 70%, justifying its suitability for downstream tasks.

A compartmental deterministic model that allows (1) immunity from two stages of infection and carriage, and (2) disease induced death, is used in studying the dynamics of meningitis epidemic process in a closed population. It allows for difference in the transmission rate of infection to a susceptible by a carrier and an infective. It is generalized to allow a proportion ({\phi}) of those susceptibles infected to progress directly to infectives in stage I. Both models are used in this study. The threshold conditions for the spread of carrier and infectives in stage I are derived for the two models. Sensitivity analysis is performed on the reproductive number derived from the next generation matrix. The case-carrier ratio profile for various parameters and threshold values are shown. So also are the graphs of the total number ever infected as influenced by {\epsilon} and {\phi}. The infection transmission rate (eta), the odds in favor of a carrier, over an infective, in transmitting an infection to a susceptible ({\epsilon}) and the carrier conversion rate ({\phi}) to an infective in stage I, are identified as key parameters that should be subject of attention for any control intervention strategy. The case-carrier ratio profiles provide evidence of a critical case-carrier ratio attained before the number of reported cases grows to an epidemic level. They also provide visual evidence of epidemiological context, in this case, epidemic incidence (in later part of dry season) and endemic incidence (during rainy season). Results from total proportion ever infected suggest that the model, in which {\phi}=0 obtained, can adequately represent, in essence, the generalized model for this study.

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.

The proliferation of generative models, combined with pretraining on web-scale data, raises a timely question: what happens when these models are trained on their own generated outputs? Recent investigations into model-data feedback loops proposed that such loops would lead to a phenomenon termed model collapse, under which performance progressively degrades with each model-data feedback iteration until fitted models become useless. However, those studies largely assumed that new data replace old data over time, where an arguably more realistic assumption is that data accumulate over time. In this paper, we ask: what effect does accumulating data have on model collapse? We empirically study this question by pretraining sequences of language models on text corpora. We confirm that replacing the original real data by each generation's synthetic data does indeed tend towards model collapse, then demonstrate that accumulating the successive generations of synthetic data alongside the original real data avoids model collapse; these results hold across a range of model sizes, architectures, and hyperparameters. We obtain similar results for deep generative models on other types of real data: diffusion models for molecule conformation generation and variational autoencoders for image generation. To understand why accumulating data can avoid model collapse, we use an analytically tractable framework introduced by prior work in which a sequence of linear models are fit to the previous models' outputs. Previous work used this framework to show that if data are replaced, the test error increases with the number of model-fitting iterations; we extend this argument to prove that if data instead accumulate, the test error has a finite upper bound independent of the number of iterations, meaning model collapse no longer occurs.

Scaling laws describe the relationship between the size of language models and their capabilities. Unlike prior studies that evaluate a model's capability via loss or benchmarks, we estimate the number of knowledge bits a model stores. We focus on factual knowledge represented as tuples, such as (USA, capital, Washington D.C.) from a Wikipedia page. Through multiple controlled datasets, we establish that language models can and only can store 2 bits of knowledge per parameter, even when quantized to int8, and such knowledge can be flexibly extracted for downstream applications. Consequently, a 7B model can store 14B bits of knowledge, surpassing the English Wikipedia and textbooks combined based on our estimation. More broadly, we present 12 results on how (1) training duration, (2) model architecture, (3) quantization, (4) sparsity constraints such as MoE, and (5) data signal-to-noise ratio affect a model's knowledge storage capacity. Notable insights include: * The GPT-2 architecture, with rotary embedding, matches or even surpasses LLaMA/Mistral architectures in knowledge storage, particularly over shorter training durations. This arises because LLaMA/Mistral uses GatedMLP, which is less stable and harder to train. * Prepending training data with domain names (e.g., wikipedia.org) significantly increases a model's knowledge capacity. Language models can autonomously identify and prioritize domains rich in knowledge, optimizing their storage capacity.

The cost of hyperparameter tuning in deep learning has been rising with model sizes, prompting practitioners to find new tuning methods using a proxy of smaller networks. One such proposal uses muP parameterized networks, where the optimal hyperparameters for small width networks transfer to networks with arbitrarily large width. However, in this scheme, hyperparameters do not transfer across depths. As a remedy, we study residual networks with a residual branch scale of 1/text{depth} in combination with the muP parameterization. We provide experiments demonstrating that residual architectures including convolutional ResNets and Vision Transformers trained with this parameterization exhibit transfer of optimal hyperparameters across width and depth on CIFAR-10 and ImageNet. Furthermore, our empirical findings are supported and motivated by theory. Using recent developments in the dynamical mean field theory (DMFT) description of neural network learning dynamics, we show that this parameterization of ResNets admits a well-defined feature learning joint infinite-width and infinite-depth limit and show convergence of finite-size network dynamics towards this limit.

We have conducted an extensive study using a diverse set of equations of state (EoSs) to uncover strong relationships between neutron star (NS) observables and the underlying EoS parameters using symbolic regression method. These EoS models, derived from a mix of agnostic and physics-based approaches, considered neutron stars composed of nucleons, hyperons, and other exotic degrees of freedom in beta equilibrium. The maximum mass of a NS is found to be strongly correlated with the pressure and baryon density at an energy density of approximately 800 MeV.fm^{-3}. We have also demonstrated that the EoS can be expressed as a function of radius and tidal deformability within the NS mass range 1-2M_odot. These insights offer a promising and efficient framework to decode the dense matter EoS directly from the accurate knowledge of NS observables.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

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.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

Structural optimization is a popular method for designing objects such as bridge trusses, airplane wings, and optical devices. Unfortunately, the quality of solutions depends heavily on how the problem is parameterized. In this paper, we propose using the implicit bias over functions induced by neural networks to improve the parameterization of structural optimization. Rather than directly optimizing densities on a grid, we instead optimize the parameters of a neural network which outputs those densities. This reparameterization leads to different and often better solutions. On a selection of 116 structural optimization tasks, our approach produces the best design 50% more often than the best baseline method.

We explore the critical data size in language models, a threshold that marks a fundamental shift from quick memorization to slow generalization. We formalize the phase transition under the grokking configuration into the Data Efficiency Hypothesis and identify data insufficiency, sufficiency, and surplus regimes in language models training dynamics. We develop a grokking configuration to reproduce grokking on simplistic language models stably by rescaling initialization and weight decay. We show that generalization occurs only when language models reach a critical size. We analyze grokking across sample-wise and model-wise, verifying the proposed data efficiency hypothesis. Our experiments reveal smoother phase transitions occurring at the critical dataset size for language datasets. As the model size increases, this critical point also becomes larger, indicating that larger models require more data. Our results deepen the understanding of language model training, offering a novel perspective on the role of data in the learning mechanism of language models.

Increasing the number of parameters in language models is a common strategy to enhance their performance. However, smaller language models remain valuable due to their lower operational costs. Despite their advantages, smaller models frequently underperform compared to their larger counterparts, even when provided with equivalent data and computational resources. Specifically, their performance tends to degrade in the late pretraining phase. This is anecdotally attributed to their reduced representational capacity. Yet, the exact causes of this performance degradation remain unclear. We use the Pythia model suite to analyse the training dynamics that underlie this phenomenon. Across different model sizes, we investigate the convergence of the Attention and MLP activations to their final state and examine how the effective rank of their parameters influences this process. We find that nearly all layers in larger models stabilise early in training - within the first 20% - whereas layers in smaller models exhibit slower and less stable convergence, especially when their parameters have lower effective rank. By linking the convergence of layers' activations to their parameters' effective rank, our analyses can guide future work to address inefficiencies in the learning dynamics of small models.

Many recently trained neural networks employ large numbers of parameters to achieve good performance. One may intuitively use the number of parameters required as a rough gauge of the difficulty of a problem. But how accurate are such notions? How many parameters are really needed? In this paper we attempt to answer this question by training networks not in their native parameter space, but instead in a smaller, randomly oriented subspace. We slowly increase the dimension of this subspace, note at which dimension solutions first appear, and define this to be the intrinsic dimension of the objective landscape. The approach is simple to implement, computationally tractable, and produces several suggestive conclusions. Many problems have smaller intrinsic dimensions than one might suspect, and the intrinsic dimension for a given dataset varies little across a family of models with vastly different sizes. This latter result has the profound implication that once a parameter space is large enough to solve a problem, extra parameters serve directly to increase the dimensionality of the solution manifold. Intrinsic dimension allows some quantitative comparison of problem difficulty across supervised, reinforcement, and other types of learning where we conclude, for example, that solving the inverted pendulum problem is 100 times easier than classifying digits from MNIST, and playing Atari Pong from pixels is about as hard as classifying CIFAR-10. In addition to providing new cartography of the objective landscapes wandered by parameterized models, the method is a simple technique for constructively obtaining an upper bound on the minimum description length of a solution. A byproduct of this construction is a simple approach for compressing networks, in some cases by more than 100 times.

In this paper, we present a novel approach to accelerate the Bayesian inference process, focusing specifically on the nested sampling algorithms. Bayesian inference plays a crucial role in cosmological parameter estimation, providing a robust framework for extracting theoretical insights from observational data. However, its computational demands can be substantial, primarily due to the need for numerous likelihood function evaluations. Our proposed method utilizes the power of deep learning, employing feedforward neural networks to approximate the likelihood function dynamically during the Bayesian inference process. Unlike traditional approaches, our method trains neural networks on-the-fly using the current set of live points as training data, without the need for pre-training. This flexibility enables adaptation to various theoretical models and datasets. We perform simple hyperparameter optimization using genetic algorithms to suggest initial neural network architectures for learning each likelihood function. Once sufficient accuracy is achieved, the neural network replaces the original likelihood function. The implementation integrates with nested sampling algorithms and has been thoroughly evaluated using both simple cosmological dark energy models and diverse observational datasets. Additionally, we explore the potential of genetic algorithms for generating initial live points within nested sampling inference, opening up new avenues for enhancing the efficiency and effectiveness of Bayesian inference methods.

The impressive capabilities of Large Language Models (LLMs) across diverse tasks are now well-established, yet their effective deployment necessitates careful hyperparameter optimization. Through extensive empirical studies involving grid searches across diverse configurations, we discover universal scaling laws governing these hyperparameters: optimal learning rate follows a power-law relationship with both model parameters and data sizes, while optimal batch size scales primarily with data sizes. Our analysis reveals a convex optimization landscape for hyperparameters under fixed models and data size conditions. This convexity implies an optimal hyperparameter plateau. We contribute a universal, plug-and-play optimal hyperparameter tool for the community. Its estimated values on the test set are merely 0.07\% away from the globally optimal LLM performance found via an exhaustive search. These laws demonstrate remarkable robustness across variations in model sparsity, training data distribution, and model shape. To our best known, this is the first work that unifies different model shapes and structures, such as Mixture-of-Experts models and dense transformers, as well as establishes optimal hyperparameter scaling laws across diverse data distributions. This exhaustive optimization process demands substantial computational resources, utilizing nearly one million NVIDIA H800 GPU hours to train 3,700 LLMs of varying sizes and hyperparameters from scratch and consuming approximately 100 trillion tokens in total. To facilitate reproducibility and further research, we will progressively release all loss measurements and model checkpoints through our designated repository https://step-law.github.io/

In an ongoing effort to understand planet formation the link between the chemistry of the protoplanetary disk and the properties of resulting planets have long been a subject of interest. These connections have generally been made between mature planets and young protoplanetary disks through the carbon-to-oxygen (C/O) ratio. In a rare number of systems, young protoplanets have been found within their natal protoplanetary disks. These systems offer a unique opportunity to directly study the delivery of gas from the protoplanetary disk to the planet. In this work we post-process 3D numerical simulations of an embedded Jupiter-massed planet in its protoplanetary disk to explore the chemical evolution of gas as it flows from the disk to the planet. The relevant dust to this chemical evolution is assumed to be small, co-moving grains with a reduced dust-to-gas ratio indicative of the upper atmosphere of a protoplanetary disk. We find that as the gas enters deep into the planet's gravitational well, it warms significantly (up to sim 800 K), releasing all of the volatile content from the ice phase. This change in phase can influence our understanding of the delivery of volatile species to the atmospheres of giant planets. The primary carbon, oxygen, and sulfur carrying ices: CO_2, H_2O, and H_2S are released into the gas phase and along with the warm gas temperatures near the embedded planets lead to the production of unique species like CS, SO, and SO_2 compared to the protoplanetary disk. We compute the column densities of SO, SO_2, CS, and H_2CS in our model and find that their values are consistent with previous observational studies.

This paper introduces an efficient fine-tuning method for large pre-trained models, offering strong in-distribution (ID) and out-of-distribution (OOD) performance. Breaking away from traditional practices that need a multitude of fine-tuned models for averaging, our approach employs significantly fewer models to achieve final weights yet yield superior accuracy. Drawing from key insights in the weight space of fine-tuned weights, we uncover a strong link between the performance and proximity to the center of weight space. Based on this, we introduce a method that approximates a center-close weight using only two fine-tuned models, applicable during or after training. Our innovative layer-wise weight averaging technique surpasses state-of-the-art model methods such as Model Soup, utilizing only two fine-tuned models. This strategy can be aptly coined Model Stock, highlighting its reliance on selecting a minimal number of models to draw a more optimized-averaged model. We demonstrate the efficacy of Model Stock with fine-tuned models based upon pre-trained CLIP architectures, achieving remarkable performance on both ID and OOD tasks on the standard benchmarks, all while barely bringing extra computational demands. Our code and pre-trained models are available at https://github.com/naver-ai/model-stock.

Model distillation is a technique for transferring knowledge from large language models (LLMs) to smaller ones, aiming to create resource-efficient yet high-performing models. However, excessive distillation can lead to homogenization, reducing diversity among models and impairing their ability to robustly handle complex or novel tasks. These limitations underscore the need to systematically quantify the distillation process and its impact. In this work, we propose a framework to evaluate and quantify model distillation. Our method addresses two key aspects: (1) Identifying identity cognition contradictions to assess discrepancies in how models perceive and represent identity-related information, and (2) Analyzing multi-granularity response similarities across models to measure the extent of homogenization. Experimental results demonstrate two key insights: (1) Well-known closed-source and open-source LLMs usually exhibit high distillation degrees, except for Claude, Doubao, and Gemini. (2) Base LLMs show higher distillation degrees compared to aligned LLMs. By offering a systematic approach to improve the transparency of LLM data distillation, we call for LLMs with more independent development and more transparent technical reports to improve LLMs' robustness and safety. The code and data are available under https://github.com/Aegis1863/LLMs-Distillation-Quantification.

We introduce Xmodel-LM, a compact and efficient 1.1B language model pre-trained on over 2 trillion tokens. Trained on our self-built dataset (Xdata), which balances Chinese and English corpora based on downstream task optimization, Xmodel-LM exhibits remarkable performance despite its smaller size. It notably surpasses existing open-source language models of similar scale. Our model checkpoints and code are publicly accessible on GitHub at https://github.com/XiaoduoAILab/XmodelLM.

In the last three years, the largest dense deep learning models have grown over 1000x to reach hundreds of billions of parameters, while the GPU memory has only grown by 5x (16 GB to 80 GB). Therefore, the growth in model scale has been supported primarily though system innovations that allow large models to fit in the aggregate GPU memory of multiple GPUs. However, we are getting close to the GPU memory wall. It requires 800 NVIDIA V100 GPUs just to fit a trillion parameter model for training, and such clusters are simply out of reach for most data scientists. In addition, training models at that scale requires complex combinations of parallelism techniques that puts a big burden on the data scientists to refactor their model. In this paper we present ZeRO-Infinity, a novel heterogeneous system technology that leverages GPU, CPU, and NVMe memory to allow for unprecedented model scale on limited resources without requiring model code refactoring. At the same time it achieves excellent training throughput and scalability, unencumbered by the limited CPU or NVMe bandwidth. ZeRO-Infinity can fit models with tens and even hundreds of trillions of parameters for training on current generation GPU clusters. It can be used to fine-tune trillion parameter models on a single NVIDIA DGX-2 node, making large models more accessible. In terms of training throughput and scalability, it sustains over 25 petaflops on 512 NVIDIA V100 GPUs(40% of peak), while also demonstrating super linear scalability. An open source implementation of ZeRO-Infinity is available through DeepSpeed, a deep learning optimization library that makes distributed training easy, efficient, and effective.

Large language models with a huge number of parameters, when trained on near internet-sized number of tokens, have been empirically shown to obey neural scaling laws: specifically, their performance behaves predictably as a power law in either parameters or dataset size until bottlenecked by the other resource. To understand this better, we first identify the necessary properties allowing such scaling laws to arise and then propose a statistical model -- a joint generative data model and random feature model -- that captures this neural scaling phenomenology. By solving this model in the dual limit of large training set size and large number of parameters, we gain insight into (i) the statistical structure of datasets and tasks that lead to scaling laws, (ii) the way nonlinear feature maps, such as those provided by neural networks, enable scaling laws when trained on these datasets, (iii) the optimality of the equiparameterization scaling of training sets and parameters, and (iv) whether such scaling laws can break down and how they behave when they do. Key findings are the manner in which the power laws that occur in the statistics of natural datasets are extended by nonlinear random feature maps and then translated into power-law scalings of the test loss and how the finite extent of the data's spectral power law causes the model's performance to plateau.

Knowledge Distillation (KD) is a model-agnostic technique to improve model quality while having a fixed capacity budget. It is a commonly used technique for model compression, where a larger capacity teacher model with better quality is used to train a more compact student model with better inference efficiency. Through distillation, one hopes to benefit from student's compactness, without sacrificing too much on model quality. Despite the large success of knowledge distillation, better understanding of how it benefits student model's training dynamics remains under-explored. In this paper, we categorize teacher's knowledge into three hierarchical levels and study its effects on knowledge distillation: (1) knowledge of the `universe', where KD brings a regularization effect through label smoothing; (2) domain knowledge, where teacher injects class relationships prior to student's logit layer geometry; and (3) instance specific knowledge, where teacher rescales student model's per-instance gradients based on its measurement on the event difficulty. Using systematic analyses and extensive empirical studies on both synthetic and real-world datasets, we confirm that the aforementioned three factors play a major role in knowledge distillation. Furthermore, based on our findings, we diagnose some of the failure cases of applying KD from recent studies.

Training deep neural networks for classification often includes minimizing the training loss beyond the zero training error point. In this phase of training, a "neural collapse" behavior has been observed: the variability of features (outputs of the penultimate layer) of within-class samples decreases and the mean features of different classes approach a certain tight frame structure. Recent works analyze this behavior via idealized unconstrained features models where all the minimizers exhibit exact collapse. However, with practical networks and datasets, the features typically do not reach exact collapse, e.g., because deep layers cannot arbitrarily modify intermediate features that are far from being collapsed. In this paper, we propose a richer model that can capture this phenomenon by forcing the features to stay in the vicinity of a predefined features matrix (e.g., intermediate features). We explore the model in the small vicinity case via perturbation analysis and establish results that cannot be obtained by the previously studied models. For example, we prove reduction in the within-class variability of the optimized features compared to the predefined input features (via analyzing gradient flow on the "central-path" with minimal assumptions), analyze the minimizers in the near-collapse regime, and provide insights on the effect of regularization hyperparameters on the closeness to collapse. We support our theory with experiments in practical deep learning settings.

We initiate the study of proper losses for evaluating generative models in the discrete setting. Unlike traditional proper losses, we treat both the generative model and the target distribution as black-boxes, only assuming ability to draw i.i.d. samples. We define a loss to be black-box proper if the generative distribution that minimizes expected loss is equal to the target distribution. Using techniques from statistical estimation theory, we give a general construction and characterization of black-box proper losses: they must take a polynomial form, and the number of draws from the model and target distribution must exceed the degree of the polynomial. The characterization rules out a loss whose expectation is the cross-entropy between the target distribution and the model. By extending the construction to arbitrary sampling schemes such as Poisson sampling, however, we show that one can construct such a loss.

Parameter inference, i.e. inferring the posterior distribution of the parameters of a statistical model given some data, is a central problem to many scientific disciplines. Generative models can be used as an alternative to Markov Chain Monte Carlo methods for conducting posterior inference, both in likelihood-based and simulation-based problems. However, assessing the accuracy of posteriors encoded in generative models is not straightforward. In this paper, we introduce `Tests of Accuracy with Random Points' (TARP) coverage testing as a method to estimate coverage probabilities of generative posterior estimators. Our method differs from previously-existing coverage-based methods, which require posterior evaluations. We prove that our approach is necessary and sufficient to show that a posterior estimator is accurate. We demonstrate the method on a variety of synthetic examples, and show that TARP can be used to test the results of posterior inference analyses in high-dimensional spaces. We also show that our method can detect inaccurate inferences in cases where existing methods fail.

Understanding the glassy nature of neural networks is pivotal both for theoretical and computational advances in Machine Learning and Theoretical Artificial Intelligence. Keeping the focus on dense associative Hebbian neural networks, the purpose of this paper is two-fold: at first we develop rigorous mathematical approaches to address properly a statistical mechanical picture of the phenomenon of {\em replica symmetry breaking} (RSB) in these networks, then -- deepening results stemmed via these routes -- we aim to inspect the {\em glassiness} that they hide. In particular, regarding the methodology, we provide two techniques: the former is an adaptation of the transport PDE to the case, while the latter is an extension of Guerra's interpolation breakthrough. Beyond coherence among the results, either in replica symmetric and in the one-step replica symmetry breaking level of description, we prove the Gardner's picture and we identify the maximal storage capacity by a ground-state analysis in the Baldi-Venkatesh high-storage regime. In the second part of the paper we investigate the glassy structure of these networks: in contrast with the replica symmetric scenario (RS), RSB actually stabilizes the spin-glass phase. We report huge differences w.r.t. the standard pairwise Hopfield limit: in particular, it is known that it is possible to express the free energy of the Hopfield neural network as a linear combination of the free energies of an hard spin glass (i.e. the Sherrington-Kirkpatrick model) and a soft spin glass (the Gaussian or "spherical" model). This is no longer true when interactions are more than pairwise (whatever the level of description, RS or RSB): for dense networks solely the free energy of the hard spin glass survives, proving a huge diversity in the underlying glassiness of associative neural networks.

Recent work has highlighted the complex influence training hyperparameters, e.g., the number of training epochs, can have on the prunability of machine learning models. Perhaps surprisingly, a systematic approach to predict precisely how adjusting a specific hyperparameter will affect prunability remains elusive. To address this gap, we introduce a phenomenological model grounded in the statistical mechanics of learning. Our approach uses temperature-like and load-like parameters to model the impact of neural network (NN) training hyperparameters on pruning performance. A key empirical result we identify is a sharp transition phenomenon: depending on the value of a load-like parameter in the pruned model, increasing the value of a temperature-like parameter in the pre-pruned model may either enhance or impair subsequent pruning performance. Based on this transition, we build a three-regime model by taxonomizing the global structure of the pruned NN loss landscape. Our model reveals that the dichotomous effect of high temperature is associated with transitions between distinct types of global structures in the post-pruned model. Based on our results, we present three case-studies: 1) determining whether to increase or decrease a hyperparameter for improved pruning; 2) selecting the best model to prune from a family of models; and 3) tuning the hyperparameter of the Sharpness Aware Minimization method for better pruning performance.

We introduce ensembles within score-based sampling methods to develop gradient-free approximate sampling techniques that leverage the collective dynamics of particle ensembles to compute approximate reverse diffusion drifts. We introduce the underlying methodology, emphasizing its relationship with generative diffusion models and the previously introduced F\"ollmer sampler. We demonstrate the efficacy of ensemble strategies through various examples, ranging from low- to medium-dimensionality sampling problems, including multi-modal and highly non-Gaussian probability distributions, and provide comparisons to traditional methods like NUTS. Our findings highlight the potential of ensemble strategies for modeling complex probability distributions in situations where gradients are unavailable. Finally, we showcase its application in the context of Bayesian inversion problems within the geophysical sciences.

Using a set of LambdaCDM simulations of cosmic structure formation, we study the evolving connectivity and changing topological structure of the cosmic web using state-of-the-art tools of multiscale topological data analysis (TDA). We follow the development of the cosmic web topology in terms of the evolution of Betti number curves and feature persistence diagrams of the three (topological) classes of structural features: matter concentrations, filaments and tunnels, and voids. The Betti curves specify the prominence of features as a function of density level, and their evolution with cosmic epoch reflects the changing network connections between these structural features. The persistence diagrams quantify the longevity and stability of topological features. In this study we establish, for the first time, the link between persistence diagrams, the features they show, and the gravitationally driven cosmic structure formation process. By following the diagrams' development over cosmic time, the link between the multiscale topology of the cosmic web and the hierarchical buildup of cosmic structure is established. The sharp apexes in the diagrams are intimately related to key transitions in the structure formation process. The apex in the matter concentration diagrams coincides with the density level at which, typically, they detach from the Hubble expansion and begin to collapse. At that level many individual islands merge to form the network of the cosmic web and a large number of filaments and tunnels emerge to establish its connecting bridges. The location trends of the apex possess a self-similar character that can be related to the cosmic web's hierarchical buildup. We find that persistence diagrams provide a significantly higher and more profound level of information on the structure formation process than more global summary statistics like Euler characteristic or Betti numbers.

Distilled diffusion models suffer from a critical limitation: reduced sample diversity compared to their base counterparts. In this work, we uncover that despite this diversity loss, distilled models retain the fundamental concept representations of base models. We demonstrate control distillation - where control mechanisms like Concept Sliders and LoRAs trained on base models can be seamlessly transferred to distilled models and vice-versa, effectively distilling control without any retraining. This preservation of representational structure prompted our investigation into the mechanisms of diversity collapse during distillation. To understand how distillation affects diversity, we introduce Diffusion Target (DT) Visualization, an analysis and debugging tool that reveals how models predict final outputs at intermediate steps. Through DT-Visualization, we identify generation artifacts, inconsistencies, and demonstrate that initial diffusion timesteps disproportionately determine output diversity, while later steps primarily refine details. Based on these insights, we introduce diversity distillation - a hybrid inference approach that strategically employs the base model for only the first critical timestep before transitioning to the efficient distilled model. Our experiments demonstrate that this simple modification not only restores the diversity capabilities from base to distilled models but surprisingly exceeds it, while maintaining nearly the computational efficiency of distilled inference, all without requiring additional training or model modifications. Our code and data are available at https://distillation.baulab.info

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.

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.

Deep generative models are routinely used in generating samples from complex, high-dimensional distributions. Despite their apparent successes, their statistical properties are not well understood. A common assumption is that with enough training data and sufficiently large neural networks, deep generative model samples will have arbitrarily small errors in sampling from any continuous target distribution. We set up a unifying framework that debunks this belief. We demonstrate that broad classes of deep generative models, including variational autoencoders and generative adversarial networks, are not universal generators. Under the predominant case of Gaussian latent variables, these models can only generate concentrated samples that exhibit light tails. Using tools from concentration of measure and convex geometry, we give analogous results for more general log-concave and strongly log-concave latent variable distributions. We extend our results to diffusion models via a reduction argument. We use the Gromov--Levy inequality to give similar guarantees when the latent variables lie on manifolds with positive Ricci curvature. These results shed light on the limited capacity of common deep generative models to handle heavy tails. We illustrate the empirical relevance of our work with simulations and financial data.