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The Stability-Efficiency Dilemma: Investigating Sequence Length Warmup for Training GPT Models
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Recent works have demonstrated great success in pre-training large-scale autoregressive language models (e.g., GPT-3) on massive GPUs. To reduce the wall-clock training time, a common practice is to increase the batch size and learning rate. However, such practice is often brittle and leads to a so-called stability-efficiency dilemma: increasing the batch sizes and learning rates leads to better training efficiency but can also result in training instability, leading to poor generalization accuracy or failed runs. To better understand this phenomenon, we conduct an in-depth analysis on large-scale pre-training experiments replicating the GPT-2 model with public dataset. We find that there is a strong correlation between training instability and extreme values of gradient variance. We further identify that samples with long sequence lengths contribute to these extreme gradient variance values, especially at the beginning of the training, indicating that long sequence length can be a main source of training instability.Based on the analysis, we present a simple yet effective Sequence Length Warmup method that aims to solve the training stability-efficiency dilemma by avoiding extreme gradient variance values. Moreover, we present a lightweight tuning strategy that allows us to tune our method with just a small portion of the expensive full training. Experiments replicating GPT-2 models (117M and 1.5B) show that our approach enables stable training with 8x larger batch size and 4x larger learning rate, whereas the baseline approach struggles with training instability. To achieve the same or better zero-shot evaluation results, our method reduces the required number of training tokens and wall clock time by up to 2.2x and 3.7x, respectively. Experiments replicating GPT-3 model (125M) show that our approach enables stable training with 8x larger batch size and 40x larger learning rate, and retains 99\% of the zero-shot accuracy on 11 tasks using 10x less data and 17x less time compared to the original GPT-3 training recipe, while the baseline diverges under the same settings and only retain 95\% of accuracy under lower learning rate.
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Conglong Li, Minjia Zhang, Yuxiong He
| null | null | 2,022 |
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Toward Understanding Privileged Features Distillation in Learning-to-Rank
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In learning-to-rank problems, a \textit{privileged feature} is one that is available during model training, but not available at test time. Such features naturally arise in merchandised recommendation systems; for instance, "user clicked this item" as a feature is predictive of "user purchased this item" in the offline data, but is clearly not available during online serving. Another source of privileged features is those that are too expensive to compute online but feasible to be added offline. \textit{Privileged features distillation} (PFD) refers to a natural idea: train a "teacher" model using all features (including privileged ones) and then use it to train a "student" model that does not use the privileged features. In this paper, we first study PFD empirically on three public ranking datasets and an industrial-scale ranking problem derived from Amazon's logs. We show that PFD outperforms several baselines (no-distillation, pretraining-finetuning, self-distillation, and generalized distillation) on all these datasets. Next, we analyze why and when PFD performs well via both empirical ablation studies and theoretical analysis for linear models. Both investigations uncover an interesting non-monotone behavior: as the predictive power of a privileged feature increases, the performance of the resulting student model initially increases but then decreases. We show the reason for the later decreasing performance is that a very predictive privileged teacher produces predictions with high variance, which lead to high variance student estimates and inferior testing performance.
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Shuo Yang, Sujay Sanghavi, Holakou Rahmanian, Jan Bakus, Vishwanathan S. V. N.
| null | null | 2,022 |
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DARE: Disentanglement-Augmented Rationale Extraction
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Rationale extraction can be considered as a straightforward method of improving the model explainability, where rationales are a subsequence of the original inputs, and can be extracted to support the prediction results. Existing methods are mainly cascaded with the selector which extracts the rationale tokens, and the predictor which makes the prediction based on selected tokens. Since previous works fail to fully exploit the original input, where the information of non-selected tokens is ignored, in this paper, we propose a Disentanglement-Augmented Rationale Extraction (DARE) method, which encapsulates more information from the input to extract rationales. Specifically, it first disentangles the input into the rationale representations and the non-rationale ones, and then learns more comprehensive rationale representations for extracting by minimizing the mutual information (MI) between the two disentangled representations. Besides, to improve the performance of MI minimization, we develop a new MI estimator by exploring existing MI estimation methods. Extensive experimental results on three real-world datasets and simulation studies clearly validate the effectiveness of our proposed method. Code is released at https://github.com/yuelinan/DARE.
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Linan Yue, Qi Liu, Yichao Du, Yanqing An, Li Wang, Enhong Chen
| null | null | 2,022 |
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Trading off Image Quality for Robustness is not Necessary with Regularized Deterministic Autoencoders
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The susceptibility of Variational Autoencoders (VAEs) to adversarial attacks indicates the necessity to evaluate the robustness of the learned representations along with the generation performance. The vulnerability of VAEs has been attributed to the limitations associated with their variational formulation. Deterministic autoencoders could overcome the practical limitations associated with VAEs and offer a promising alternative for image generation applications. In this work, we propose an adversarially robust deterministic autoencoder with superior performance in terms of both generation and robustness of the learned representations. We introduce a regularization scheme to incorporate adversarially perturbed data points to the training pipeline without increasing the computational complexity or compromising the generation fidelity by leveraging a loss based on the two-point Kolmogorov–Smirnov test between representations. We conduct extensive experimental studies on popular image benchmark datasets to quantify the robustness of the proposed approach based on the adversarial attacks targeted at VAEs. Our empirical findings show that the proposed method achieves significant performance in both robustness and fidelity when compared to the robust VAE models.
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Amrutha Saseendran, Kathrin Skubch, Stefan Falkner, Margret Keuper
| null | null | 2,022 |
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Generalization Gap in Amortized Inference
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The ability of likelihood-based probabilistic models to generalize to unseen data is central to many machine learning applications such as lossless compression. In this work, we study the generalization of a popular class of probabilistic model - the Variational Auto-Encoder (VAE). We discuss the two generalization gaps that affect VAEs and show that overfitting is usually dominated by amortized inference. Based on this observation, we propose a new training objective that improves the generalization of amortized inference. We demonstrate how our method can improve performance in the context of image modeling and lossless compression.
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Mingtian Zhang, Peter Hayes, David Barber
| null | null | 2,022 |
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Accelerated Projected Gradient Algorithms for Sparsity Constrained Optimization Problems
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We consider the projected gradient algorithm for the nonconvex best subset selection problem that minimizes a given empirical loss function under an $\ell_0$-norm constraint. Through decomposing the feasible set of the given sparsity constraint as a finite union of linear subspaces, we present two acceleration schemes with global convergence guarantees, one by same-space extrapolation and the other by subspace identification. The former fully utilizes the problem structure to greatly accelerate the optimization speed with only negligible additional cost. The latter leads to a two-stage meta-algorithm that first uses classical projected gradient iterations to identify the correct subspace containing an optimal solution, and then switches to a highly-efficient smooth optimization method in the identified subspace to attain superlinear convergence. Experiments demonstrate that the proposed accelerated algorithms are magnitudes faster than their non-accelerated counterparts as well as the state of the art.
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Jan Harold Alcantara, Ching-pei Lee
| null | null | 2,022 |
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Top Two Algorithms Revisited
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Top two algorithms arose as an adaptation of Thompson sampling to best arm identification in multi-armed bandit models for parametric families of arms. They select the next arm to sample from by randomizing among two candidate arms, a leader and a challenger. Despite their good empirical performance, theoretical guarantees for fixed-confidence best arm identification have only been obtained when the arms are Gaussian with known variances. In this paper, we provide a general analysis of top-two methods, which identifies desirable properties of the leader, the challenger, and the (possibly non-parametric) distributions of the arms. As a result, we obtain theoretically supported top-two algorithms for best arm identification with bounded distributions. Our proof method demonstrates in particular that the sampling step used to select the leader inherited from Thompson sampling can be replaced by other choices, like selecting the empirical best arm.
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Marc Jourdan, Rémy Degenne, Dorian Baudry, Rianne de Heide, Emilie Kaufmann
| null | null | 2,022 |
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Bringing Image Scene Structure to Video via Frame-Clip Consistency of Object Tokens
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Recent action recognition models have achieved impressive results by integrating objects, their locations and interactions. However, obtaining dense structured annotations for each frame is tedious and time-consuming, making these methods expensive to train and less scalable. At the same time, if a small set of annotated images is available, either within or outside the domain of interest, how could we leverage these for a video downstream task? We propose a learning framework StructureViT (SViT for short), which demonstrates how utilizing the structure of a small number of images only available during training can improve a video model. SViT relies on two key insights. First, as both images and videos contain structured information, we enrich a transformer model with a set of object tokens that can be used across images and videos. Second, the scene representations of individual frames in video should ``align'' with those of still images. This is achieved via a Frame-Clip Consistency loss, which ensures the flow of structured information between images and videos. We explore a particular instantiation of scene structure, namely a Hand-Object Graph, consisting of hands and objects with their locations as nodes, and physical relations of contact/no-contact as edges. SViT shows strong performance improvements on multiple video understanding tasks and datasets, including the first place in the Ego4D CVPR'22 Point of No Return Temporal Localization Challenge. For code and pretrained models, visit the project page at https://eladb3.github.io/SViT/.
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Elad Ben Avraham, Roei Herzig, Karttikeya Mangalam, Amir Bar, Anna Rohrbach, Leonid Karlinsky, Trevor Darrell, Amir Globerson
| null | null | 2,022 |
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PulseImpute: A Novel Benchmark Task for Pulsative Physiological Signal Imputation
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The promise of Mobile Health (mHealth) is the ability to use wearable sensors to monitor participant physiology at high frequencies during daily life to enable temporally-precise health interventions. However, a major challenge is frequent missing data. Despite a rich imputation literature, existing techniques are ineffective for the pulsative signals which comprise many mHealth applications, and a lack of available datasets has stymied progress. We address this gap with PulseImpute, the first large-scale pulsative signal imputation challenge which includes realistic mHealth missingness models, an extensive set of baselines, and clinically-relevant downstream tasks. Our baseline models include a novel transformer-based architecture designed to exploit the structure of pulsative signals. We hope that PulseImpute will enable the ML community to tackle this important and challenging task.
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Maxwell Xu, Alexander Moreno, Supriya Nagesh, Varol Aydemir, David Wetter, Santosh Kumar, James M. Rehg
| null | null | 2,022 |
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Learning General World Models in a Handful of Reward-Free Deployments
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Building generally capable agents is a grand challenge for deep reinforcement learning (RL). To approach this challenge practically, we outline two key desiderata: 1) to facilitate generalization, exploration should be task agnostic; 2) to facilitate scalability, exploration policies should collect large quantities of data without costly centralized retraining. Combining these two properties, we introduce the reward-free deployment efficiency setting, a new paradigm for RL research. We then present CASCADE, a novel approach for self-supervised exploration in this new setting. CASCADE seeks to learn a world model by collecting data with a population of agents, using an information theoretic objective inspired by Bayesian Active Learning. CASCADE achieves this by specifically maximizing the diversity of trajectories sampled by the population through a novel cascading objective. We provide theoretical intuition for CASCADE which we show in a tabular setting improves upon naïve approaches that do not account for population diversity. We then demonstrate that CASCADE collects diverse task-agnostic datasets and learns agents that generalize zero-shot to novel, unseen downstream tasks on Atari, MiniGrid, Crafter and the DM Control Suite. Code and videos are available at https://ycxuyingchen.github.io/cascade/
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Yingchen Xu, Jack Parker-Holder, Aldo Pacchiano, Philip Ball, Oleh Rybkin, S Roberts, Tim Rocktäschel, Edward Grefenstette
| null | null | 2,022 |
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Extrapolation and Spectral Bias of Neural Nets with Hadamard Product: a Polynomial Net Study
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Neural tangent kernel (NTK) is a powerful tool to analyze training dynamics of neural networks and their generalization bounds. The study on NTK has been devoted to typical neural network architectures, but it is incomplete for neural networks with Hadamard products (NNs-Hp), e.g., StyleGAN and polynomial neural networks (PNNs). In this work, we derive the finite-width NTK formulation for a special class of NNs-Hp, i.e., polynomial neural networks. We prove their equivalence to the kernel regression predictor with the associated NTK, which expands the application scope of NTK. Based on our results, we elucidate the separation of PNNs over standard neural networks with respect to extrapolation and spectral bias. Our two key insights are that when compared to standard neural networks, PNNs can fit more complicated functions in the extrapolation regime and admit a slower eigenvalue decay of the respective NTK, leading to a faster learning towards high-frequency functions. Besides, our theoretical results can be extended to other types of NNs-Hp, which expand the scope of our work. Our empirical results validate the separations in broader classes of NNs-Hp, which provide a good justification for a deeper understanding of neural architectures.
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Yongtao Wu, Zhenyu Zhu, Fanghui Liu, Grigorios Chrysos, Volkan Cevher
| null | null | 2,022 |
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Precise Regret Bounds for Log-loss via a Truncated Bayesian Algorithm
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We study sequential general online regression, known also as sequential probability assignments, under logarithmic loss when compared against a broad class of experts. We obtain tight, often matching, lower and upper bounds for sequential minimax regret, which is defined as the excess loss incurred by the predictor over the best expert in the class. After proving a general upper bound we consider some specific classes of experts from Lipschitz class to bounded Hessian class and derive matching lower and upper bounds with provably optimal constants. Our bounds work for a wide range of values of the data dimension and the number of rounds. To derive lower bounds, we use tools from information theory (e.g., Shtarkov sum) and for upper bounds, we resort to new "smooth truncated covering" of the class of experts. This allows us to find constructive proofs by applying a simple and novel truncated Bayesian algorithm. Our proofs are substantially simpler than the existing ones and yet provide tighter (and often optimal) bounds.
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Changlong Wu, Mohsen Heidari, Ananth Grama, Wojciech Szpankowski
| null | null | 2,022 |
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Faster and Scalable Algorithms for Densest Subgraph and Decomposition
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We study the densest subgraph problem (DSG) and the densest subgraph local decomposition problem (DSG-LD) in undirected graphs. We also consider supermodular generalizations of these problems. For large scale graphs simple iterative algorithms perform much better in practice than theoretically fast algorithms based on network-flow or LP solvers. Boob et al [1] recently gave a fast iterative algorithm called Greedy++ for DSG. It was shown in [2] that it converges to a $(1-\epsilon)$ relative approximation to the optimum density in $O(\frac{1}{\epsilon^2} \frac{\Delta(G)}{\lambda^*})$ iterations where $\Delta(G)$ is the maximum degree and $\lambda^*$ is the optimum density. Danisch et al. [3] gave an iterative algorithm based on the Frank-Wolfe algorithm for DSG-LD that takes $O(\frac{m\Delta(G) }{\epsilon^2})$ iterations to converge to an $\epsilon$-additive approximate local decomposition vector $\hat{b}$, where $m$ is number of edges in the graph.In this paper we give a new iterative algorithm for both problems that takes at most $O(\frac{\sqrt{m\Delta(G)}}{\epsilon})$ iterations to converge to an $\epsilon$-additive approximate local decomposition vector; each iteration can be implemented in $O(m)$ time. We describe a fractional peeling technique which has strong empirical performance as well as theoretical guarantees. The algorithm is scalable and simple, and can be applied to graphs with hundreds of millions of edges. We test our algorithm on real and synthetic data sets and show that it provides a significant benefit over previous algorithms. The algorithm and analysis extends to hypergraphs.
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Elfarouk Harb, Kent Quanrud, Chandra Chekuri
| null | null | 2,022 |
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Tensor Wheel Decomposition and Its Tensor Completion Application
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Recently, tensor network (TN) decompositions have gained prominence in computer vision and contributed promising results to high-order data recovery tasks. However, current TN models are rather being developed towards more intricate structures to pursue incremental improvements, which instead leads to a dramatic increase in rank numbers, thus encountering laborious hyper-parameter selection, especially for higher-order cases. In this paper, we propose a novel TN decomposition, dubbed tensor wheel (TW) decomposition, in which a high-order tensor is represented by a set of latent factors mapped into a specific wheel topology. Such decomposition is constructed starting from analyzing the graph structure, aiming to more accurately characterize the complex interactions inside objectives while maintaining a lower hyper-parameter scale, theoretically alleviating the above deficiencies. Furthermore, to investigate the potentiality of TW decomposition, we provide its one numerical application, i.e., tensor completion (TC), yet develop an efficient proximal alternating minimization-based solving algorithm with guaranteed convergence. Experimental results elaborate that the proposed method is significantly superior to other tensor decomposition-based state-of-the-art methods on synthetic and real-world data, implying the merits of TW decomposition. The code is available at: https://github.com/zhongchengwu/code_TWDec.
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Zhong-Cheng Wu, Ting-Zhu Huang, Liang-Jian Deng, Hong-Xia Dou, Deyu Meng
| null | null | 2,022 |
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Learning from Label Proportions by Learning with Label Noise
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Learning from label proportions (LLP) is a weakly supervised classification problem where data points are grouped into bags, and the label proportions within each bag are observed instead of the instance-level labels. The task is to learn a classifier to predict the labels of future individual instances. Prior work on LLP for multi-class data has yet to develop a theoretically grounded algorithm. In this work, we propose an approach to LLP based on a reduction to learning with label noise, using the forward correction (FC) loss of \textcite{Patrini2017MakingDN}. We establish an excess risk bound and generalization error analysis for our approach, while also extending the theory of the FC loss which may be of independent interest. Our approach demonstrates improved empirical performance in deep learning scenarios across multiple datasets and architectures, compared to the leading methods.
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Jianxin Zhang, Yutong Wang, Clay Scott
| null | null | 2,022 |
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What are the best Systems? New Perspectives on NLP Benchmarking
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In Machine Learning, a benchmark refers to an ensemble of datasets associated with one or multiple metrics together with a way to aggregate different systems performances. They are instrumental in {\it (i)} assessing the progress of new methods along different axes and {\it (ii)} selecting the best systems for practical use. This is particularly the case for NLP with the development of large pre-trained models (\textit{e.g.} GPT, BERT) that are expected to generalize well on a variety of tasks. While the community mainly focused on developing new datasets and metrics, there has been little interest in the aggregation procedure, which is often reduced to a simple average over various performance measures. However, this procedure can be problematic when the metrics are on a different scale, which may lead to spurious conclusions. This paper proposes a new procedure to rank systems based on their performance across different tasks. Motivated by the social choice theory, the final system ordering is obtained through aggregating the rankings induced by each task and is theoretically grounded. We conduct extensive numerical experiments (on over 270k scores) to assess the soundness of our approach both on synthetic and real scores (\textit{e.g.} GLUE, EXTREM, SEVAL, TAC, FLICKR). In particular, we show that our method yields different conclusions on state-of-the-art systems than the mean-aggregation procedure while being both more reliable and robust.
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Pierre Colombo, Nathan Noiry, Ekhine Irurozki, Stephan Clémençon
| null | null | 2,022 |
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Dynamics of SGD with Stochastic Polyak Stepsizes: Truly Adaptive Variants and Convergence to Exact Solution
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Recently Loizou et al. (2021), proposed and analyzed stochastic gradient descent (SGD) with stochastic Polyak stepsize (SPS). The proposed SPS comes with strong convergence guarantees and competitive performance; however, it has two main drawbacks when it is used in non-over-parameterized regimes: (i) It requires a priori knowledge of the optimal mini-batch losses, which are not available when the interpolation condition is not satisfied (e.g., regularized objectives), and (ii) it guarantees convergence only to a neighborhood of the solution. In this work, we study the dynamics and the convergence properties of SGD equipped with new variants of the stochastic Polyak stepsize and provide solutions to both drawbacks of the original SPS. We first show that a simple modification of the original SPS that uses lower bounds instead of the optimal function values can directly solve issue (i). On the other hand, solving issue (ii) turns out to be more challenging and leads us to valuable insights into the method's behavior. We show that if interpolation is not satisfied, the correlation between SPS and stochastic gradients introduces a bias, which effectively distorts the expectation of the gradient signal near minimizers, leading to non-convergence - even if the stepsize is scaled down during training. To fix this issue, we propose DecSPS, a novel modification of SPS, which guarantees convergence to the exact minimizer - without a priori knowledge of the problem parameters. For strongly-convex optimization problems, DecSPS is the first stochastic adaptive optimization method that converges to the exact solution without restrictive assumptions like bounded iterates/gradients.
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Antonio Orvieto, Simon Lacoste-Julien, Nicolas Loizou
| null | null | 2,022 |
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Probabilistic Transformer: Modelling Ambiguities and Distributions for RNA Folding and Molecule Design
| null |
Our world is ambiguous and this is reflected in the data we use to train our algorithms. This is particularly true when we try to model natural processes where collected data is affected by noisy measurements and differences in measurement techniques. Sometimes, the process itself is ambiguous, such as in the case of RNA folding, where the same nucleotide sequence can fold into different structures. This suggests that a predictive model should have similar probabilistic characteristics to match the data it models. Therefore, we propose a hierarchical latent distribution to enhance one of the most successful deep learning models, the Transformer, to accommodate ambiguities and data distributions. We show the benefits of our approach (1) on a synthetic task that captures the ability to learn a hidden data distribution, (2) with state-of-the-art results in RNA folding that reveal advantages on highly ambiguous data, and (3) demonstrating its generative capabilities on property-based molecule design by implicitly learning the underlying distributions and outperforming existing work.
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Jörg Franke, Frederic Runge, Frank Hutter
| null | null | 2,022 |
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Cost-Sensitive Self-Training for Optimizing Non-Decomposable Metrics
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Self-training based semi-supervised learning algorithms have enabled the learning of highly accurate deep neural networks, using only a fraction of labeled data. However, the majority of work on self-training has focused on the objective of improving accuracy whereas practical machine learning systems can have complex goals (e.g. maximizing the minimum of recall across classes, etc.) that are non-decomposable in nature. In this work, we introduce the Cost-Sensitive Self-Training (CSST) framework which generalizes the self-training-based methods for optimizing non-decomposable metrics. We prove that our framework can better optimize the desired non-decomposable metric utilizing unlabeled data, under similar data distribution assumptions made for the analysis of self-training. Using the proposed CSST framework, we obtain practical self-training methods (for both vision and NLP tasks) for optimizing different non-decomposable metrics using deep neural networks. Our results demonstrate that CSST achieves an improvement over the state-of-the-art in majority of the cases across datasets and objectives.
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Harsh Rangwani, shrinivas ramasubramanian, Sho Takemori, Kato Takashi, Yuhei Umeda, Venkatesh Babu R
| null | null | 2,022 |
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Beyond Separability: Analyzing the Linear Transferability of Contrastive Representations to Related Subpopulations
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Contrastive learning is a highly effective method for learning representations from unlabeled data. Recent works show that contrastive representations can transfer across domains, leading to simple state-of-the-art algorithms for unsupervised domain adaptation. In particular, a linear classifier trained to separate the representations on the source domain can also predict classes on the target domain accurately, even though the representations of the two domains are far from each other. We refer to this phenomenon as linear transferability. This paper analyzes when and why contrastive representations exhibit linear transferability in a general unsupervised domain adaptation setting. We prove that linear transferability can occur when data from the same class in different domains (e.g., photo dogs and cartoon dogs) are more related with each other than data from different classes in different domains (e.g., photo dogs and cartoon cats) are. Our analyses are in a realistic regime where the source and target domains can have unbounded density ratios and be weakly related, and they have distant representations across domains.
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Jeff Z. HaoChen, Colin Wei, Ananya Kumar, Tengyu Ma
| null | null | 2,022 |
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MORA: Improving Ensemble Robustness Evaluation with Model Reweighing Attack
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Adversarial attacks can deceive neural networks by adding tiny perturbations to their input data. Ensemble defenses, which are trained to minimize attack transferability among sub-models, offer a promising research direction to improve robustness against such attacks while maintaining a high accuracy on natural inputs. We discover, however, that recent state-of-the-art (SOTA) adversarial attack strategies cannot reliably evaluate ensemble defenses, sizeably overestimating their robustness. This paper identifies the two factors that contribute to this behavior. First, these defenses form ensembles that are notably difficult for existing gradient-based method to attack, due to gradient obfuscation. Second, ensemble defenses diversify sub-model gradients, presenting a challenge to defeat all sub-models simultaneously, simply summing their contributions may counteract the overall attack objective; yet, we observe that ensemble may still be fooled despite most sub-models being correct. We therefore introduce MORA, a model-reweighing attack to steer adversarial example synthesis by reweighing the importance of sub-model gradients. MORA finds that recent ensemble defenses all exhibit varying degrees of overestimated robustness. Comparing it against recent SOTA white-box attacks, it can converge orders of magnitude faster while achieving higher attack success rates across all ensemble models examined with three different ensemble modes (i.e, ensembling by either softmax, voting or logits). In particular, most ensemble defenses exhibit near or exactly $0\%$ robustness against MORA with $\ell^\infty$ perturbation within $0.02$ on CIFAR-10, and $0.01$ on CIFAR-100. We make MORA open source with reproducible results and pre-trained models; and provide a leaderboard of ensemble defenses under various attack strategies.
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yunrui yu, Xitong Gao, Cheng-Zhong Xu
| null | null | 2,022 |
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Movement Penalized Bayesian Optimization with Application to Wind Energy Systems
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Contextual Bayesian optimization (CBO) is a powerful framework for sequential decision-making given side information, with important applications, e.g., in wind energy systems. In this setting, the learner receives context (e.g., weather conditions) at each round, and has to choose an action (e.g., turbine parameters). Standard algorithms assume no cost for switching their decisions at every round. However, in many practical applications, there is a cost associated with such changes, which should be minimized. We introduce the episodic CBO with movement costs problem and, based on the online learning approach for metrical task systems of Coester and Lee (2019), propose a novel randomized mirror descent algorithm that makes use of Gaussian Process confidence bounds. We compare its performance with the offline optimal sequence for each episode and provide rigorous regret guarantees. We further demonstrate our approach on the important real-world application of altitude optimization for Airborne Wind Energy Systems. In the presence of substantial movement costs, our algorithm consistently outperforms standard CBO algorithms.
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Shyam Sundhar Ramesh, Pier Giuseppe Sessa, Andreas Krause, Ilija Bogunovic
| null | null | 2,022 |
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Relation-Constrained Decoding for Text Generation
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The dominant paradigm for neural text generation nowadays is seq2seq learning with large-scale pretrained language models. However, it is usually difficult to manually constrain the generation process of these models. Prior studies have introduced Lexically Constrained Decoding (LCD) to ensure the presence of pre-specified words or phrases in the output. However, simply applying lexical constraints has no guarantee of the grammatical or semantic relations between words. Thus, more elaborate constraints are needed. To this end, we first propose a new constrained decoding scenario named Relation-Constrained Decoding (RCD), which requires the model's output to contain several given word pairs with respect to the given relations between them. For this scenario, we present a novel plug-and-play decoding algorithm named RElation-guided probability Surgery and bEam ALlocation (RESEAL), which can handle different categories of relations, e.g., syntactical relations or factual relations. Moreover, RESEAL can adaptively "reseal" the relations to form a high-quality sentence, which can be applied to the inference stage of any autoregressive text generation model. To evaluate our method, we first construct an RCD benchmark based on dependency relations from treebanks with annotated dependencies. Experimental results demonstrate that our approach can achieve better preservation of the input dependency relations compared to previous methods. To further illustrate the effectiveness of RESEAL, we apply our method to three downstream tasks: sentence summarization, fact-based text editing, and data-to-text generation. We observe an improvement in generation quality. The source code is available at https://github.com/CasparSwift/RESEAL.
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Xiang Chen, Zhixian Yang, Xiaojun Wan
| null | null | 2,022 |
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Self-Supervised Fair Representation Learning without Demographics
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Fairness has become an important topic in machine learning. Generally, most literature on fairness assumes that the sensitive information, such as gender or race, is present in the training set, and uses this information to mitigate bias. However, due to practical concerns like privacy and regulation, applications of these methods are restricted. Also, although much of the literature studies supervised learning, in many real-world scenarios, we want to utilize the large unlabelled dataset to improve the model's accuracy. Can we improve fair classification without sensitive information and without labels? To tackle the problem, in this paper, we propose a novel reweighing-based contrastive learning method. The goal of our method is to learn a generally fair representation without observing sensitive attributes.Our method assigns weights to training samples per iteration based on their gradient directions relative to the validation samples such that the average top-k validation loss is minimized. Compared with past fairness methods without demographics, our method is built on fully unsupervised training data and requires only a small labelled validation set. We provide rigorous theoretical proof of the convergence of our model. Experimental results show that our proposed method achieves better or comparable performance than state-of-the-art methods on three datasets in terms of accuracy and several fairness metrics.
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Junyi Chai, Xiaoqian Wang
| null | null | 2,022 |
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Associating Objects and Their Effects in Video through Coordination Games
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We explore a feed-forward approach for decomposing a video into layers, where each layer contains an object of interest along with its associated shadows, reflections, and other visual effects. This problem is challenging since associated effects vary widely with the 3D geometry and lighting conditions in the scene, and ground-truth labels for visual effects are difficult (and in some cases impractical) to collect. We take a self-supervised approach and train a neural network to produce a foreground image and alpha matte from a rough object segmentation mask under a reconstruction and sparsity loss. Under reconstruction loss, the layer decomposition problem is underdetermined: many combinations of layers may reconstruct the input video.Inspired by the game theory concept of focal points---or \emph{Schelling points}---we pose the problem as a coordination game, where each player (network) predicts the effects for a single object without knowledge of the other players' choices. The players learn to converge on the ``natural'' layer decomposition in order to maximize the likelihood of their choices aligning with the other players'. We train the network to play this game with itself, and show how to design the rules of this game so that the focal point lies at the correct layer decomposition. We demonstrate feed-forward results on a challenging synthetic dataset, then show that pretraining on this dataset significantly reduces optimization time for real videos.
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Erika Lu, Forrester Cole, Weidi Xie, Tali Dekel, Bill Freeman, Andrew Zisserman, Michael Rubinstein
| null | null | 2,022 |
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Exploring Example Influence in Continual Learning
| null |
Continual Learning (CL) sequentially learns new tasks like human beings, with the goal to achieve better Stability (S, remembering past tasks) and Plasticity (P, adapting to new tasks). Due to the fact that past training data is not available, it is valuable to explore the influence difference on S and P among training examples, which may improve the learning pattern towards better SP. Inspired by Influence Function (IF), we first study example influence via adding perturbation to example weight and computing the influence derivation. To avoid the storage and calculation burden of Hessian inverse in neural networks, we propose a simple yet effective MetaSP algorithm to simulate the two key steps in the computation of IF and obtain the S- and P-aware example influence. Moreover, we propose to fuse two kinds of example influence by solving a dual-objective optimization problem, and obtain a fused influence towards SP Pareto optimality. The fused influence can be used to control the update of model and optimize the storage of rehearsal. Empirical results show that our algorithm significantly outperforms state-of-the-art methods on both task- and class-incremental benchmark CL datasets.
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Qing Sun, Fan Lyu, Fanhua Shang, Wei Feng, Liang Wan
| null | null | 2,022 |
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Signal Propagation in Transformers: Theoretical Perspectives and the Role of Rank Collapse
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Transformers have achieved remarkable success in several domains, ranging from natural language processing to computer vision. Nevertheless, it has been recently shown that stacking self-attention layers — the distinctive architectural component of Transformers — can result in rank collapse of the tokens’ representations at initialization. The question of if and how rank collapse affects training is still largely unanswered, and its investigation is necessary for a more comprehensive understanding of this architecture. In this work, we shed new light on the causes and the effects of this phenomenon. First, we show that rank collapse of the tokens’ representations hinders training by causing the gradients of the queries and keys to vanish at initialization. Furthermore, we provide a thorough description of the origin of rank collapse and discuss how to prevent it via an appropriate depth-dependent scaling of the residual branches. Finally, our analysis unveils that specific architectural hyperparameters affect the gradients of queries, keys and values differently, leading to disproportionate gradient norms. This suggests an explanation for the widespread use of adaptive methods for Transformers' optimization.
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Lorenzo Noci, Sotiris Anagnostidis, Luca Biggio, Antonio Orvieto, Sidak Pal Singh, Aurelien Lucchi
| null | null | 2,022 |
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Subspace clustering in high-dimensions: Phase transitions & Statistical-to-Computational gap
| null |
A simple model to study subspace clustering is the high-dimensional $k$-Gaussian mixture model where the cluster means are sparse vectors. Here we provide an exact asymptotic characterization of the statistically optimal reconstruction error in this model in the high-dimensional regime with extensive sparsity, i.e. when the fraction of non-zero components of the cluster means $\rho$, as well as the ratio $\alpha$ between the number of samples and the dimension are fixed, while the dimension diverges. We identify the information-theoretic threshold below which obtaining a positive correlation with the true cluster means is statistically impossible. Additionally, we investigate the performance of the approximate message passing (AMP) algorithm analyzed via its state evolution, which is conjectured to be optimal among polynomial algorithm for this task. We identify in particular the existence of a statistical-to-computational gap between the algorithm that requires a signal-to-noise ratio $\lambda_{\text{alg}} \ge k / \sqrt{\alpha}$ to perform better than random, and the information theoretic threshold at $\lambda_{\text{it}} \approx \sqrt{-k \rho \log{\rho}} / \sqrt{\alpha}$. Finally, we discuss the case of sub-extensive sparsity $\rho$ by comparing the performance of the AMP with other sparsity-enhancing algorithms, such as sparse-PCA and diagonal thresholding.
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Luca Pesce, Bruno Loureiro, Florent Krzakala, Lenka Zdeborová
| null | null | 2,022 |
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Improving Out-of-Distribution Generalization by Adversarial Training with Structured Priors
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Deep models often fail to generalize well in test domains when the data distribution differs from that in the training domain. Among numerous approaches to address this Out-of-Distribution (OOD) generalization problem, there has been a growing surge of interest in exploiting Adversarial Training (AT) to improve OOD performance. Recent works have revealed that the robust model obtained by conducting sample-wise AT also retains transferability to biased test domains. In this paper, we empirically show that sample-wise AT has limited improvement on OOD performance. Specifically, we find that AT can only maintain performance at smaller scales of perturbation while Universal AT (UAT) is more robust to larger-scale perturbations. This provides us with clues that adversarial perturbations with universal (low dimensional) structures can enhance the robustness against large data distribution shifts that are common in OOD scenarios. Inspired by this, we propose two AT variants with low-rank structures to train OOD-robust models. Extensive experiments on DomainBed benchmark show that our proposed approaches outperform Empirical Risk Minimization (ERM) and sample-wise AT. Our code is available at https://github.com/NOVAglow646/NIPS22-MAT-and-LDAT-for-OOD.
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Qixun Wang, Yifei Wang, Hong Zhu, Yisen Wang
| null | null | 2,022 |
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Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks
| null |
Geometric deep learning has broad applications in biology, a domain where relational structure in data is often intrinsic to modelling the underlying phenomena. Currently, efforts in both geometric deep learning and, more broadly, deep learning applied to biomolecular tasks have been hampered by a scarcity of appropriate datasets accessible to domain specialists and machine learning researchers alike. To address this, we introduce Graphein as a turn-key tool for transforming raw data from widely-used bioinformatics databases into machine learning-ready datasets in a high-throughput and flexible manner. Graphein is a Python library for constructing graph and surface-mesh representations of biomolecular structures, such as proteins, nucleic acids and small molecules, and biological interaction networks for computational analysis and machine learning. Graphein provides utilities for data retrieval from widely-used bioinformatics databases for structural data, including the Protein Data Bank, the AlphaFold Structure Database, chemical data from ZINC and ChEMBL, and for biomolecular interaction networks from STRINGdb, BioGrid, TRRUST and RegNetwork. The library interfaces with popular geometric deep learning libraries: DGL, Jraph, PyTorch Geometric and PyTorch3D though remains framework agnostic as it is built on top of the PyData ecosystem to enable inter-operability with scientific computing tools and libraries. Graphein is designed to be highly flexible, allowing the user to specify each step of the data preparation, scalable to facilitate working with large protein complexes and interaction graphs, and contains useful pre-processing tools for preparing experimental files. Graphein facilitates network-based, graph-theoretic and topological analyses of structural and interaction datasets in a high-throughput manner. We envision that Graphein will facilitate developments in computational biology, graph representation learning and drug discovery. Availability and implementation: Graphein is written in Python. Source code, example usage and tutorials, datasets, and documentation are made freely available under the MIT License at the following URL: https://anonymous.4open.science/r/graphein-3472/README.md
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Arian Jamasb, Ramon Viñas Torné, Eric Ma, Yuanqi Du, Charles Harris, Kexin Huang, Dominic Hall, Pietro Lió, Tom Blundell
| null | null | 2,022 |
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BOND: Benchmarking Unsupervised Outlier Node Detection on Static Attributed Graphs
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Detecting which nodes in graphs are outliers is a relatively new machine learning task with numerous applications. Despite the proliferation of algorithms developed in recent years for this task, there has been no standard comprehensive setting for performance evaluation. Consequently, it has been difficult to understand which methods work well and when under a broad range of settings. To bridge this gap, we present—to the best of our knowledge—the first comprehensive benchmark for unsupervised outlier node detection on static attributed graphs called BOND, with the following highlights. (1) We benchmark the outlier detection performance of 14 methods ranging from classical matrix factorization to the latest graph neural networks. (2) Using nine real datasets, our benchmark assesses how the different detection methods respond to two major types of synthetic outliers and separately to “organic” (real non-synthetic) outliers. (3) Using an existing random graph generation technique, we produce a family of synthetically generated datasets of different graph sizes that enable us to compare the running time and memory usage of the different outlier detection algorithms. Based on our experimental results, we discuss the pros and cons of existing graph outlier detection algorithms, and we highlight opportunities for future research. Importantly, our code is freely available and meant to be easily extendable: https://github.com/pygod-team/pygod/tree/main/benchmark
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Kay Liu, Yingtong Dou, Yue Zhao, Xueying Ding, Xiyang Hu, Ruitong Zhang, Kaize Ding, Canyu Chen, Hao Peng, Kai Shu, Lichao Sun, Jundong Li, George H Chen, Zhihao Jia, Philip S Yu
| null | null | 2,022 |
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Imbalance Trouble: Revisiting Neural-Collapse Geometry
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Neural Collapse refers to the remarkable structural properties characterizing the geometry of class embeddings and classifier weights, found by deep nets when trained beyond zero training error. However, this characterization only holds for balanced data. Here we thus ask whether it can be made invariant to class imbalances. Towards this end, we adopt the unconstrained feature model (UFM), a recent theoretical model for studying neural collapse, and introduce $\text{\emph{Simplex-Encoded-Labels Interpolation}}$ (SELI) as an invariant characterization of the neural collapse phenomenon. Specifically, we prove for the UFM with cross-entropy loss and vanishing regularization that, irrespective of class imbalances, the embeddings and classifiers always interpolate a simplex-encoded label matrix and that their individual geometries are determined by the SVD factors of this same label matrix. We then present extensive experiments on synthetic and real datasets that confirm convergence to the SELI geometry. However, we caution that convergence worsens with increasing imbalances. We theoretically support this finding by showing that unlike the balanced case, when minorities are present, ridge-regularization plays a critical role in tweaking the geometry. This defines new questions and motivates further investigations into the impact of class imbalances on the rates at which first-order methods converge to their asymptotically preferred solutions.
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Christos Thrampoulidis, Ganesh Ramachandra Kini, Vala Vakilian, Tina Behnia
| null | null | 2,022 |
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ZeroQuant: Efficient and Affordable Post-Training Quantization for Large-Scale Transformers
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How to efficiently serve ever-larger trained natural language models in practice has become exceptionally challenging even for powerful cloud servers due to their prohibitive memory/computation requirements.In this work, we present an efficient and affordable post-training quantization approach to compress large Transformer-based models, termed as \OURS. \OURS is an end-to-end quantization and inference pipeline with three main components: (1) a fine-grained hardware-friendly quantization scheme for both weight and activations; (2) a novel affordable layer-by-layer knowledge distillation algorithm (\lwd) even without the original training data access;(3) a highly-optimized quantization system backend support to remove the quantization/dequantization overhead.As such, we are able to show that:(1) \OURS can reduce the precision for weight and activations to INT8 in a cost-free way for both \bert and \gpt-style models with minimal accuracy impact, which leads to up to 5.19x/4.16x speedup on \bert/\gpt-style models compared to FP16 inference, separately;(2) \OURS plus \lwd can affordably quantize the weights in the fully-connected module to INT4 along with INT8 weights in the attention module and INT8 activations, resulting in 3x memory footprint reduction compared to the FP16 model;(3) \OURS can be directly applied to two of the largest open-sourced language models, including \gptneox, for which our INT8 model achieves similar accuracy as the FP16 model but achieves 5.2x better efficiency.Our code is open-sourced at~\cite{code_compression}.
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Zhewei Yao, Reza Yazdani Aminabadi, Minjia Zhang, Xiaoxia Wu, Conglong Li, Yuxiong He
| null | null | 2,022 |
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CEDe: A collection of expert-curated datasets with atom-level entity annotations for Optical Chemical Structure Recognition
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Optical Chemical Structure Recognition (OCSR) deals with the translation from chemical images to molecular structures, this being the main way chemical compounds are depicted in scientific documents. Traditionally, rule-based methods have followed a framework based on the detection of chemical entities, such as atoms and bonds, followed by a compound structure reconstruction step. Recently, neural architectures analog to image captioning have been explored to solve this task, yet they still show to be data inefficient, using millions of examples just to show performances comparable with traditional methods. Looking to motivate and benchmark new approaches based on atomic-level entities detection and graph reconstruction, we present CEDe, a unique collection of chemical entity bounding boxes manually curated by experts for scientific literature datasets. These annotations combine to more than 700,000 chemical entity bounding boxes with the necessary information for structure reconstruction. Also, a large synthetic dataset containing one million molecular images and annotations is released in order to explore transfer-learning techniques that could help these architectures perform better under low-data regimes. Benchmarks show that detection-reconstruction based models can achieve performances on par with or better than image captioning-like models, even with 100x fewer training examples.
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Rodrigo Hormazabal, Changyoung Park, Soonyoung Lee, Sehui Han, Yeonsik Jo, Jaewan Lee, Ahra Jo, Seung Hwan Kim, Jaegul Choo, Moontae Lee, Honglak Lee
| null | null | 2,022 |
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Maximum a posteriori natural scene reconstruction from retinal ganglion cells with deep denoiser priors
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Visual information arriving at the retina is transmitted to the brain by signals in the optic nerve, and the brain must rely solely on these signals to make inferences about the visual world. Previous work has probed the content of these signals by directly reconstructing images from retinal activity using linear regression or nonlinear regression with neural networks. Maximum a posteriori (MAP) reconstruction using retinal encoding models and separately-trained natural image priors offers a more general and principled approach. We develop a novel method for approximate MAP reconstruction that combines a generalized linear model for retinal responses to light, including their dependence on spike history and spikes of neighboring cells, with the image prior implicitly embedded in a deep convolutional neural network trained for image denoising. We use this method to reconstruct natural images from ex vivo simultaneously-recorded spikes of hundreds of retinal ganglion cells uniformly sampling a region of the retina. The method produces reconstructions that match or exceed the state-of-the-art in perceptual similarity and exhibit additional fine detail, while using substantially fewer model parameters than previous approaches. The use of more rudimentary encoding models (a linear-nonlinear-Poisson cascade) or image priors (a 1/f spectral model) significantly reduces reconstruction performance, indicating the essential role of both components in achieving high-quality reconstructed images from the retinal signal.
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Eric Wu, Nora Brackbill, Alexander Sher, Alan Litke, Eero Simoncelli, E.J. Chichilnisky
| null | null | 2,022 |
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ProtoX: Explaining a Reinforcement Learning Agent via Prototyping
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While deep reinforcement learning has proven to be successful in solving control tasks, the ``black-box'' nature of an agent has received increasing concerns. We propose a prototype-based post-hoc \emph{policy explainer}, ProtoX, that explains a black-box agent by prototyping the agent's behaviors into scenarios, each represented by a prototypical state. When learning prototypes, ProtoX considers both visual similarity and scenario similarity. The latter is unique to the reinforcement learning context since it explains why the same action is taken in visually different states. To teach ProtoX about visual similarity, we pre-train an encoder using contrastive learning via self-supervised learning to recognize states as similar if they occur close together in time and receive the same action from the black-box agent. We then add an isometry layer to allow ProtoX to adapt scenario similarity to the downstream task. ProtoX is trained via imitation learning using behavior cloning, and thus requires no access to the environment or agent. In addition to explanation fidelity, we design different prototype shaping terms in the objective function to encourage better interpretability. We conduct various experiments to test ProtoX. Results show that ProtoX achieved high fidelity to the original black-box agent while providing meaningful and understandable explanations.
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Ronilo Ragodos, Tong Wang, Qihang Lin, Xun Zhou
| null | null | 2,022 |
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How Mask Matters: Towards Theoretical Understandings of Masked Autoencoders
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Masked Autoencoders (MAE) based on a reconstruction task have risen to be a promising paradigm for self-supervised learning (SSL) and achieve state-of-the-art performance across different benchmark datasets. However, despite its impressive empirical success, there is still limited theoretical understanding of it. In this paper, we propose a theoretical understanding of how masking matters for MAE to learn meaningful features. We establish a close connection between MAE and contrastive learning, which shows that MAE implicit aligns the mask-induced positive pairs. Built upon this connection, we develop the first downstream guarantees for MAE methods, and analyze the effect of mask ratio. Besides, as a result of the implicit alignment, we also point out the dimensional collapse issue of MAE, and propose a Uniformity-enhanced MAE (U-MAE) loss that can effectively address this issue and bring significant improvements on real-world datasets, including CIFAR-10, ImageNet-100, and ImageNet-1K. Code is available at https://github.com/zhangq327/U-MAE.
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Qi Zhang, Yifei Wang, Yisen Wang
| null | null | 2,022 |
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Exponentially Improving the Complexity of Simulating the Weisfeiler-Lehman Test with Graph Neural Networks
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Recent work shows that the expressive power of Graph Neural Networks (GNNs) in distinguishing non-isomorphic graphs is exactly the same as that of the Weisfeiler-Lehman (WL) graph test. In particular, they show that the WL test can be simulated by GNNs. However, those simulations involve neural networks for the “combine” function of size polynomial or even exponential in the number of graph nodes $n$, as well as feature vectors of length linear in $n$. We present an improved simulation of the WL test on GNNs with {\em exponentially} lower complexity. In particular, the neural network implementing the combine function in each node has only $\mathrm{polylog}(n)$ parameters, and the feature vectors exchanged by the nodes of GNN consists of only $O(\log n)$ bits. We also give logarithmic lower bounds for the feature vector length and the size of the neural networks, showing the (near)-optimality of our construction.
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Anders Aamand, Justin Chen, Piotr Indyk, Shyam Narayanan, Ronitt Rubinfeld, Nicholas Schiefer, Sandeep Silwal, Tal Wagner
| null | null | 2,022 |
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Nonlinear Sufficient Dimension Reduction with a Stochastic Neural Network
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Sufficient dimension reduction is a powerful tool to extract core information hidden in the high-dimensional data and has potentially many important applications in machine learning tasks. However, the existing nonlinear sufficient dimension reduction methods often lack the scalability necessary for dealing with large-scale data. We propose a new type of stochastic neural network under a rigorous probabilistic framework and show that it can be used for sufficient dimension reduction for large-scale data. The proposed stochastic neural network is trained using an adaptive stochastic gradient Markov chain Monte Carlo algorithm, whose convergence is rigorously studied in the paper as well. Through extensive experiments on real-world classification and regression problems, we show that the proposed method compares favorably with the existing state-of-the-art sufficient dimension reduction methods and is computationally more efficient for large-scale data.
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SIQI LIANG, Yan Sun, Faming Liang
| null | null | 2,022 |
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Point-M2AE: Multi-scale Masked Autoencoders for Hierarchical Point Cloud Pre-training
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Masked Autoencoders (MAE) have shown great potentials in self-supervised pre-training for language and 2D image transformers. However, it still remains an open question on how to exploit masked autoencoding for learning 3D representations of irregular point clouds. In this paper, we propose Point-M2AE, a strong Multi-scale MAE pre-training framework for hierarchical self-supervised learning of 3D point clouds. Unlike the standard transformer in MAE, we modify the encoder and decoder into pyramid architectures to progressively model spatial geometries and capture both fine-grained and high-level semantics of 3D shapes. For the encoder that downsamples point tokens by stages, we design a multi-scale masking strategy to generate consistent visible regions across scales, and adopt a local spatial self-attention mechanism during fine-tuning to focus on neighboring patterns. By multi-scale token propagation, the lightweight decoder gradually upsamples point tokens with complementary skip connections from the encoder, which further promotes the reconstruction from a global-to-local perspective. Extensive experiments demonstrate the state-of-the-art performance of Point-M2AE for 3D representation learning. With a frozen encoder after pre-training, Point-M2AE achieves 92.9% accuracy for linear SVM on ModelNet40, even surpassing some fully trained methods. By fine-tuning on downstream tasks, Point-M2AE achieves 86.43% accuracy on ScanObjectNN, +3.36% to the second-best, and largely benefits the few-shot classification, part segmentation and 3D object detection with the hierarchical pre-training scheme. Code is available at https://github.com/ZrrSkywalker/Point-M2AE.
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Renrui Zhang, Ziyu Guo, Peng Gao, Rongyao Fang, Bin Zhao, Dong Wang, Yu Qiao, Hongsheng Li
| null | null | 2,022 |
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First Hitting Diffusion Models for Generating Manifold, Graph and Categorical Data
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We propose a family of First Hitting Diffusion Models (FHDM), deep generative models that generate data with a diffusion process that terminates at a random first hitting time. This yields an extension of the standard fixed-time diffusion models that terminate at a pre-specified deterministic time. Although standard diffusion models are designed for continuous unconstrained data, FHDM is naturally designed to learn distributions on continuous as well as a range of discrete and structure domains. Moreover, FHDM enables instance-dependent terminate time and accelerates the diffusion process to sample higher quality data with fewer diffusion steps. Technically, we train FHDM by maximum likelihood estimation on diffusion trajectories augmented from observed data with conditional first hitting processes (i.e., bridge) derived based on Doob's $h$-transform, deviating from the commonly used time-reversal mechanism. We apply FHDM to generate data in various domains such as point cloud (general continuous distribution), climate and geographical events on earth (continuous distribution on the sphere), unweighted graphs (distribution of binary matrices), and segmentation maps of 2D images (high-dimensional categorical distribution). We observe considerable improvement compared with the state-of-the-art approaches in both quality and speed.
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Mao Ye, Lemeng Wu, Qiang Liu
| null | null | 2,022 |
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Human-Robotic Prosthesis as Collaborating Agents for Symmetrical Walking
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This is the first attempt at considering human influence in the reinforcement learning control of a robotic lower limb prosthesis toward symmetrical walking in real world situations. We propose a collaborative multi-agent reinforcement learning (cMARL) solution framework for this highly complex and challenging human-prosthesis collaboration (HPC) problem. The design of an automatic controller of the robot within the HPC context is based on accessible physical features or measurements that are known to affect walking performance. Comparisons are made with the current state-of-the-art robot control designs, which are single-agent based, as well as existing MARL solution approaches tailored to the problem, including multi-agent deep deterministic policy gradient (MADDPG) and counterfactual multi-agent policy gradient (COMA). Results show that, when compared to these approaches, treating the human and robot as coupled agents and using estimated human adaption in robot control design can achieve lower stage cost, peak error, and symmetry value to ensure better human walking performance. Additionally, our approach accelerates learning of walking tasks and increases learning success rate. The proposed framework can potentially be further developed to examine how human and robotic lower limb prosthesis interact, an area that little is known about. Advancing cMARL toward real world applications such as HPC for normative walking sets a good example of how AI can positively impact on people’s lives.
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Ruofan Wu, Junmin Zhong, Brent Wallace, Xiang Gao, He Huang, Jennie Si
| null | null | 2,022 |
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Zero-shot Transfer Learning within a Heterogeneous Graph via Knowledge Transfer Networks
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Data continuously emitted from industrial ecosystems such as social or e-commerce platforms are commonly represented as heterogeneous graphs (HG) composed of multiple node/edge types. State-of-the-art graph learning methods for HGs known as heterogeneous graph neural networks (HGNNs) are applied to learn deep context-informed node representations. However, many HG datasets from industrial applications suffer from label imbalance between node types. As there is no direct way to learn using labels rooted at different node types, HGNNs have been applied to only a few node types with abundant labels. We propose a zero-shot transfer learning module for HGNNs called a Knowledge Transfer Network (KTN) that transfers knowledge from label-abundant node types to zero-labeled node types through rich relational information given in the HG. KTN is derived from the theoretical relationship, which we introduce in this work, between distinct feature extractors for each node type given in an HGNN model. KTN improves the performance of 6 different types of HGNN models by up to 960% for inference on zero-labeled node types and outperforms state-of-the-art transfer learning baselines by up to 73% across 18 different transfer learning tasks on HGs.
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Minji Yoon, John Palowitch, Dustin Zelle, Ziniu Hu, Ruslan Salakhutdinov, Bryan Perozzi
| null | null | 2,022 |
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Autoregressive Perturbations for Data Poisoning
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The prevalence of data scraping from social media as a means to obtain datasets has led to growing concerns regarding unauthorized use of data. Data poisoning attacks have been proposed as a bulwark against scraping, as they make data ``unlearnable'' by adding small, imperceptible perturbations. Unfortunately, existing methods require knowledge of both the target architecture and the complete dataset so that a surrogate network can be trained, the parameters of which are used to generate the attack. In this work, we introduce autoregressive (AR) poisoning, a method that can generate poisoned data without access to the broader dataset. The proposed AR perturbations are generic, can be applied across different datasets, and can poison different architectures. Compared to existing unlearnable methods, our AR poisons are more resistant against common defenses such as adversarial training and strong data augmentations. Our analysis further provides insight into what makes an effective data poison.
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Pedro Sandoval-Segura, Vasu Singla, Jonas Geiping, Micah Goldblum, Tom Goldstein, David Jacobs
| null | null | 2,022 |
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Forecasting Future World Events With Neural Networks
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Forecasting future world events is a challenging but valuable task. Forecasts of climate, geopolitical conflict, pandemics and economic indicators help shape policy and decision making. In these domains, the judgment of expert humans contributes to the best forecasts. Given advances in language modeling, can these forecasts be automated? To this end, we introduce Autocast, a dataset containing thousands of forecasting questions and an accompanying news corpus. Questions are taken from forecasting tournaments, ensuring high quality, real-world importance, and diversity. The news corpus is organized by date, allowing us to precisely simulate the conditions under which humans made past forecasts (avoiding leakage from the future). Motivated by the difficulty of forecasting numbers across orders of magnitude (e.g. global cases of COVID-19 in 2022), we also curate IntervalQA, a dataset of numerical questions and metrics for calibration. We test language models on our forecasting task and find that performance is far below a human expert baseline. However, performance improves with increased model size and incorporation of relevant information from the news corpus. In sum, Autocast poses a novel challenge for large language models and improved performance could bring large practical benefits.
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Andy Zou, Tristan Xiao, Ryan Jia, Joe Kwon, Mantas Mazeika, Richard Li, Dawn Song, Jacob Steinhardt, Owain Evans, Dan Hendrycks
| null | null | 2,022 |
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Simplified Graph Convolution with Heterophily
| null |
Recent work has shown that a simple, fast method called Simple Graph Convolution (SGC) (Wu et al., 2019), which eschews deep learning, is competitive with deep methods like graph convolutional networks (GCNs) (Kipf & Welling, 2017) in common graph machine learning benchmarks. The use of graph data in SGC implicitly assumes the common but not universal graph characteristic of homophily, wherein nodes link to nodes which are similar. Here we confirm that SGC is indeed ineffective for heterophilous (i.e., non-homophilous) graphs via experiments on synthetic and real-world datasets. We propose Adaptive Simple Graph Convolution (ASGC), which we show can adapt to both homophilous and heterophilous graph structure. Like SGC, ASGC is not a deep model, and hence is fast, scalable, and interpretable; further, we can prove performance guarantees on natural synthetic data models. Empirically, ASGC is often competitive with recent deep models at node classification on a benchmark of real-world datasets. The SGC paper questioned whether the complexity of graph neural networks is warranted for common graph problems involving homophilous networks; our results similarly suggest that, while deep learning often achieves the highest performance, heterophilous structure alone does not necessitate these more involved methods.
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Sudhanshu Chanpuriya, Cameron Musco
| null | null | 2,022 |
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Support Recovery in Sparse PCA with Incomplete Data
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We study a practical algorithm for sparse principal component analysis (PCA) of incomplete and noisy data.Our algorithm is based on the semidefinite program (SDP) relaxation of the non-convex $l_1$-regularized PCA problem.We provide theoretical and experimental evidence that SDP enables us to exactly recover the true support of the sparse leading eigenvector of the unknown true matrix, despite only observing an incomplete (missing uniformly at random) and noisy version of it.We derive sufficient conditions for exact recovery, which involve matrix incoherence, the spectral gap between the largest and second-largest eigenvalues, the observation probability and the noise variance.We validate our theoretical results with incomplete synthetic data, and show encouraging and meaningful results on a gene expression dataset.
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Hanbyul Lee, Qifan Song, Jean Honorio
| null | null | 2,022 |
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Margin-Based Few-Shot Class-Incremental Learning with Class-Level Overfitting Mitigation
| null |
Few-shot class-incremental learning (FSCIL) is designed to incrementally recognize novel classes with only few training samples after the (pre-)training on base classes with sufficient samples, which focuses on both base-class performance and novel-class generalization. A well known modification to the base-class training is to apply a margin to the base-class classification. However, a dilemma exists that we can hardly achieve both good base-class performance and novel-class generalization simultaneously by applying the margin during the base-class training, which is still under explored. In this paper, we study the cause of such dilemma for FSCIL. We first interpret this dilemma as a class-level overfitting (CO) problem from the aspect of pattern learning, and then find its cause lies in the easily-satisfied constraint of learning margin-based patterns. Based on the analysis, we propose a novel margin-based FSCIL method to mitigate the CO problem by providing the pattern learning process with extra constraint from the margin-based patterns themselves. Extensive experiments on CIFAR100, Caltech-USCD Birds-200-2011 (CUB200), and miniImageNet demonstrate that the proposed method effectively mitigates the CO problem and achieves state-of-the-art performance.
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Yixiong Zou, Shanghang Zhang, Yuhua Li, Ruixuan Li
| null | null | 2,022 |
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Effectiveness of Vision Transformer for Fast and Accurate Single-Stage Pedestrian Detection
| null |
Vision transformers have demonstrated remarkable performance on a variety of computer vision tasks. In this paper, we illustrate the effectiveness of the deformable vision transformer for single-stage pedestrian detection and propose a spatial and multi-scale feature enhancement module, which aims to achieve the optimal balance between speed and accuracy. Performance improvement with vision transformers on various commonly used single-stage structures is demonstrated. The design of the proposed architecture is investigated in depth. Comprehensive comparisons with state-of-the-art single- and two-stage detectors on different pedestrian datasets are performed. The proposed detector achieves leading performance on Caltech and Citypersons datasets among single- and two-stage methods using fewer parameters than the baseline. The log-average miss rates for Reasonable and Heavy are decreased to 2.6% and 28.0% on the Caltech test set, and 10.9% and 38.6% on the Citypersons validation set, respectively. The proposed method outperforms SOTA two-stage detectors in the Heavy subset on the Citypersons validation set with considerably faster inference speed.
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Jing Yuan, Panagiotis Barmpoutis, Tania Stathaki
| null | null | 2,022 |
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NOTE: Robust Continual Test-time Adaptation Against Temporal Correlation
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Test-time adaptation (TTA) is an emerging paradigm that addresses distributional shifts between training and testing phases without additional data acquisition or labeling cost; only unlabeled test data streams are used for continual model adaptation. Previous TTA schemes assume that the test samples are independent and identically distributed (i.i.d.), even though they are often temporally correlated (non-i.i.d.) in application scenarios, e.g., autonomous driving. We discover that most existing TTA methods fail dramatically under such scenarios. Motivated by this, we present a new test-time adaptation scheme that is robust against non-i.i.d. test data streams. Our novelty is mainly two-fold: (a) Instance-Aware Batch Normalization (IABN) that corrects normalization for out-of-distribution samples, and (b) Prediction-balanced Reservoir Sampling (PBRS) that simulates i.i.d. data stream from non-i.i.d. stream in a class-balanced manner. Our evaluation with various datasets, including real-world non-i.i.d. streams, demonstrates that the proposed robust TTA not only outperforms state-of-the-art TTA algorithms in the non-i.i.d. setting, but also achieves comparable performance to those algorithms under the i.i.d. assumption. Code is available at https://github.com/TaesikGong/NOTE.
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Taesik Gong, Jongheon Jeong, Taewon Kim, Yewon Kim, Jinwoo Shin, Sung-Ju Lee
| null | null | 2,022 |
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ESCADA: Efficient Safety and Context Aware Dose Allocation for Precision Medicine
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Finding an optimal individualized treatment regimen is considered one of the most challenging precision medicine problems. Various patient characteristics influence the response to the treatment, and hence, there is no one-size-fits-all regimen. Moreover, the administration of an unsafe dose during the treatment can have adverse effects on health. Therefore, a treatment model must ensure patient \emph{safety} while \emph{efficiently} optimizing the course of therapy. We study a prevalent medical problem where the treatment aims to keep a physiological variable in a safe range and preferably close to a target level, which we refer to as \emph{leveling}. Such a task may be relevant in numerous other domains as well. We propose ESCADA, a novel and generic multi-armed bandit (MAB) algorithm tailored for the leveling task, to make safe, personalized, and context-aware dose recommendations. We derive high probability upper bounds on its cumulative regret and safety guarantees. Following ESCADA's design, we also describe its Thompson sampling-based counterpart. We discuss why the straightforward adaptations of the classical MAB algorithms such as GP-UCB may not be a good fit for the leveling task. Finally, we make \emph{in silico} experiments on the bolus-insulin dose allocation problem in type-1 diabetes mellitus disease and compare our algorithms against the famous GP-UCB algorithm, the rule-based dose calculators, and a clinician.
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Ilker Demirel, Ahmet Alparslan Celik, Cem Tekin
| null | null | 2,022 |
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mRI: Multi-modal 3D Human Pose Estimation Dataset using mmWave, RGB-D, and Inertial Sensors
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The ability to estimate 3D human body pose and movement, also known as human pose estimation (HPE), enables many applications for home-based health monitoring, such as remote rehabilitation training. Several possible solutions have emerged using sensors ranging from RGB cameras, depth sensors, millimeter-Wave (mmWave) radars, and wearable inertial sensors. Despite previous efforts on datasets and benchmarks for HPE, few dataset exploits multiple modalities and focuses on home-based health monitoring. To bridge the gap, we present mRI, a multi-modal 3D human pose estimation dataset with mmWave, RGB-D, and Inertial Sensors. Our dataset consists of over 160k synchronized frames from 20 subjects performing rehabilitation exercises and supports the benchmarks of HPE and action detection. We perform extensive experiments using our dataset and delineate the strength of each modality. We hope that the release of mRI can catalyze the research in pose estimation, multi-modal learning, and action understanding, and more importantly facilitate the applications of home-based health monitoring.
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Sizhe An, Yin Li, Umit Ogras
| null | null | 2,022 |
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Change Event Dataset for Discovery from Spatio-temporal Remote Sensing Imagery
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Satellite imagery is increasingly available, high resolution, and temporally detailed. Changes in spatio-temporal datasets such as satellite images are particularly interesting as they reveal the many events and forces that shape our world. However, finding such interesting and meaningful change events from the vast data is challenging. In this paper, we present new datasets for such change events that include semantically meaningful events like road construction. Instead of manually annotating the very large corpus of satellite images, we introduce a novel unsupervised approach that takes a large spatio-temporal dataset from satellite images and finds interesting change events. To evaluate the meaningfulness on these datasets we create 2 benchmarks namely CaiRoad and CalFire which capture the events of road construction and forest fires. These new benchmarks can be used to evaluate semantic retrieval/classification performance. We explore these benchmarks qualitatively and quantitatively by using several methods and show that these new datasets are indeed challenging for many existing methods.
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Utkarsh Mall, Bharath Hariharan, Kavita Bala
| null | null | 2,022 |
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Grow and Merge: A Unified Framework for Continuous Categories Discovery
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Although a number of studies are devoted to novel category discovery, most of them assume a static setting where both labeled and unlabeled data are given at once for finding new categories. In this work, we focus on the application scenarios where unlabeled data are continuously fed into the category discovery system. We refer to it as the {\bf Continuous Category Discovery} ({\bf CCD}) problem, which is significantly more challenging than the static setting. A common challenge faced by novel category discovery is that different sets of features are needed for classification and category discovery: class discriminative features are preferred for classification, while rich and diverse features are more suitable for new category mining. This challenge becomes more severe for dynamic setting as the system is asked to deliver good performance for known classes over time, and at the same time continuously discover new classes from unlabeled data. To address this challenge, we develop a framework of {\bf Grow and Merge} ({\bf GM}) that works by alternating between a growing phase and a merge phase: in the growing phase, it increases the diversity of features through a continuous self-supervised learning for effective category mining, and in the merging phase, it merges the grown model with a static one to ensure satisfying performance for known classes. Our extensive studies verify that the proposed GM framework is significantly more effective than the state-of-the-art approaches for continuous category discovery.
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Xinwei Zhang, Jianwen Jiang, Yutong Feng, Zhi-Fan Wu, Xibin Zhao, Hai Wan, Mingqian Tang, Rong Jin, Yue Gao
| null | null | 2,022 |
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Local Identifiability of Deep ReLU Neural Networks: the Theory
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Is a sample rich enough to determine, at least locally, the parameters of a neural network? To answer this question, we introduce a new local parameterization of a given deep ReLU neural network by fixing the values of some of its weights. This allows us to define local lifting operators whose inverses are charts of a smooth manifold of a high dimensional space. The function implemented by the deep ReLU neural network composes the local lifting with a linear operator which depends on the sample. We derive from this convenient representation a geometrical necessary and sufficient condition of local identifiability. Looking at tangent spaces, the geometrical condition provides: 1/ a sharp and testable necessary condition of identifiability and 2/ a sharp and testable sufficient condition of local identifiability. The validity of the conditions can be tested numerically using backpropagation and matrix rank computations.
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Joachim Bona-Pellissier, François Malgouyres, Francois Bachoc
| null | null | 2,022 |
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NodeFormer: A Scalable Graph Structure Learning Transformer for Node Classification
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Graph neural networks have been extensively studied for learning with inter-connected data. Despite this, recent evidence has revealed GNNs' deficiencies related to over-squashing, heterophily, handling long-range dependencies, edge incompleteness and particularly, the absence of graphs altogether. While a plausible solution is to learn new adaptive topology for message passing, issues concerning quadratic complexity hinder simultaneous guarantees for scalability and precision in large networks. In this paper, we introduce a novel all-pair message passing scheme for efficiently propagating node signals between arbitrary nodes, as an important building block for a new class of Transformer networks for node classification on large graphs, dubbed as NodeFormer. Specifically, the efficient computation is enabled by a kernerlized Gumbel-Softmax operator that reduces the algorithmic complexity to linearity w.r.t. node numbers for learning latent graph structures from large, potentially fully-connected graphs in a differentiable manner. We also provide accompanying theory as justification for our design. Extensive experiments demonstrate the promising efficacy of the method in various tasks including node classification on graphs (with up to 2M nodes) and graph-enhanced applications (e.g., image classification) where input graphs are missing. The codes are available at https://github.com/qitianwu/NodeFormer.
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Qitian Wu, Wentao Zhao, Zenan Li, David P Wipf, Junchi Yan
| null | null | 2,022 |
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Category-Level 6D Object Pose Estimation in the Wild: A Semi-Supervised Learning Approach and A New Dataset
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6D object pose estimation is one of the fundamental problems in computer vision and robotics research. While a lot of recent efforts have been made on generalizing pose estimation to novel object instances within the same category, namely category-level 6D pose estimation, it is still restricted in constrained environments given the limited number of annotated data. In this paper, we collect Wild6D, a new unlabeled RGBD object video dataset with diverse instances and backgrounds. We utilize this data to generalize category-level 6D object pose estimation in the wild with semi-supervised learning. We propose a new model, called Rendering for Pose estimation network RePoNet), that is jointly trained using the free ground-truths with the synthetic data, and a silhouette matching objective function on the real-world data. Without using any 3D annotations on real data, our method outperforms state-of-the-art methods on the previous dataset and our Wild6D test set (with manual annotations for evaluation) by a large margin. Project page with Wild6D data: \url{https://oasisyang.github.io/semi-pose/}.
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Yang Fu, Xiaolong Wang
| null | null | 2,022 |
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Robust Calibration with Multi-domain Temperature Scaling
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Uncertainty quantification is essential for the reliable deployment of machine learning models to high-stakes application domains. Uncertainty quantification is all the more challenging when training distribution and test distribution are different, even if the distribution shifts are mild. Despite the ubiquity of distribution shifts in real-world applications, existing uncertainty quantification approaches mainly study the in-distribution setting where the train and test distributions are the same. In this paper, we develop a systematic calibration model to handle distribution shifts by leveraging data from multiple domains. Our proposed method---multi-domain temperature scaling---uses the heterogeneity in the domains to improve calibration robustness under distribution shift. Through experiments on three benchmark data sets, we find our proposed method outperforms existing methods as measured on both in-distribution and out-of-distribution test sets.
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Yaodong Yu, Stephen Bates, Yi Ma, Michael Jordan
| null | null | 2,022 |
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QUARK: Controllable Text Generation with Reinforced Unlearning
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Large-scale language models often learn behaviors that are misaligned with user expectations. Generated text may contain offensive or toxic language, contain significant repetition, or be of a different sentiment than desired by the user. We consider the task of unlearning these misalignments by fine-tuning the language model on signals of what not to do. We introduce Quantized Reward Konditioning (Quark), an algorithm for optimizing a reward function that quantifies an (un)wanted property, while not straying too far from the original model. Quark alternates between (i) collecting samples with the current language model, (ii) sorting them into quantiles based on reward, with each quantile identified by a reward token prepended to the language model’s input, and (iii) using a standard language modeling loss on samples from each quantile conditioned on its reward token, while remaining nearby the original language model via a KL-divergence penalty. By conditioning on a high-reward token at generation time, the model generates text that exhibits less of the unwanted property. For unlearning toxicity, negative sentiment, and repetition, our experiments show that Quark outperforms both strong baselines and state-of-the-art reinforcement learning methods like PPO, while relying only on standard language modeling primitives.
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Ximing Lu, Sean Welleck, Jack Hessel, Liwei Jiang, Lianhui Qin, Peter West, Prithviraj Ammanabrolu, Yejin Choi
| null | null | 2,022 |
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Is Integer Arithmetic Enough for Deep Learning Training?
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The ever-increasing computational complexity of deep learning models makes their training and deployment difficult on various cloud and edge platforms. Replacing floating-point arithmetic with low-bit integer arithmetic is a promising approach to save energy, memory footprint, and latency of deep learning models. As such, quantization has attracted the attention of researchers in recent years. However, using integer numbers to form a fully functional integer training pipeline including forward pass, back-propagation, and stochastic gradient descent is not studied in detail. Our empirical and mathematical results reveal that integer arithmetic seems to be enough to train deep learning models. Unlike recent proposals, instead of quantization, we directly switch the number representation of computations. Our novel training method forms a fully integer training pipeline that does not change the trajectory of the loss and accuracy compared to floating-point, nor does it need any special hyper-parameter tuning, distribution adjustment, or gradient clipping. Our experimental results show that our proposed method is effective in a wide variety of tasks such as classification (including vision transformers), object detection, and semantic segmentation.
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Alireza Ghaffari, Marzieh S. Tahaei, Mohammadreza Tayaranian, Masoud Asgharian, Vahid Partovi Nia
| null | null | 2,022 |
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Independence Testing-Based Approach to Causal Discovery under Measurement Error and Linear Non-Gaussian Models
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Causal discovery aims to recover causal structures generating the observational data. Despite its success in certain problems, in many real-world scenarios the observed variables are not the target variables of interest, but the imperfect measures of the target variables. Causal discovery under measurement error aims to recover the causal graph among unobserved target variables from observations made with measurement error. We consider a specific formulation of the problem, where the unobserved target variables follow a linear non-Gaussian acyclic model, and the measurement process follows the random measurement error model. Existing methods on this formulation rely on non-scalable over-complete independent component analysis (OICA). In this work, we propose the Transformed Independent Noise (TIN) condition, which checks for independence between a specific linear transformation of some measured variables and certain other measured variables. By leveraging the non-Gaussianity and higher-order statistics of data, TIN is informative about the graph structure among the unobserved target variables. By utilizing TIN, the ordered group decomposition of the causal model is identifiable. In other words, we could achieve what once required OICA to achieve by only conducting independence tests. Experimental results on both synthetic and real-world data demonstrate the effectiveness and reliability of our method.
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Haoyue Dai, Peter Spirtes, Kun Zhang
| null | null | 2,022 |
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CUP: Critic-Guided Policy Reuse
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The ability to reuse previous policies is an important aspect of human intelligence. To achieve efficient policy reuse, a Deep Reinforcement Learning (DRL) agent needs to decide when to reuse and which source policies to reuse. Previous methods solve this problem by introducing extra components to the underlying algorithm, such as hierarchical high-level policies over source policies, or estimations of source policies' value functions on the target task. However, training these components induces either optimization non-stationarity or heavy sampling cost, significantly impairing the effectiveness of transfer. To tackle this problem, we propose a novel policy reuse algorithm called Critic-gUided Policy reuse (CUP), which avoids training any extra components and efficiently reuses source policies. CUP utilizes the critic, a common component in actor-critic methods, to evaluate and choose source policies. At each state, CUP chooses the source policy that has the largest one-step improvement over the current target policy, and forms a guidance policy. The guidance policy is theoretically guaranteed to be a monotonic improvement over the current target policy. Then the target policy is regularized to imitate the guidance policy to perform efficient policy search. Empirical results demonstrate that CUP achieves efficient transfer and significantly outperforms baseline algorithms.
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Jin Zhang, Siyuan Li, Chongjie Zhang
| null | null | 2,022 |
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Generalization Bounds with Minimal Dependency on Hypothesis Class via Distributionally Robust Optimization
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Established approaches to obtain generalization bounds in data-driven optimization and machine learning mostly build on solutions from empirical risk minimization (ERM), which depend crucially on the functional complexity of the hypothesis class. In this paper, we present an alternate route to obtain these bounds on the solution from distributionally robust optimization (DRO), a recent data-driven optimization framework based on worst-case analysis and the notion of ambiguity set to capture statistical uncertainty. In contrast to the hypothesis class complexity in ERM, our DRO bounds depend on the ambiguity set geometry and its compatibility with the true loss function. Notably, when using statistical distances such as maximum mean discrepancy, Wasserstein distance, or $\phi$-divergence in the DRO, our analysis implies generalization bounds whose dependence on the hypothesis class appears the minimal possible: The bound depends solely on the true loss function, independent of any other candidates in the hypothesis class. To our best knowledge, it is the first generalization bound of this type in the literature, and we hope our findings can open the door for a better understanding of DRO, especially its benefits on loss minimization and other machine learning applications.
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Yibo Zeng, Henry Lam
| null | null | 2,022 |
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Parameter-free Dynamic Graph Embedding for Link Prediction
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Dynamic interaction graphs have been widely adopted to model the evolution of user-item interactions over time. There are two crucial factors when modelling user preferences for link prediction in dynamic interaction graphs: 1) collaborative relationship among users and 2) user personalized interaction patterns. Existing methods often implicitly consider these two factors together, which may lead to noisy user modelling when the two factors diverge. In addition, they usually require time-consuming parameter learning with back-propagation, which is prohibitive for real-time user preference modelling. To this end, this paper proposes FreeGEM, a parameter-free dynamic graph embedding method for link prediction. Firstly, to take advantage of the collaborative relationships, we propose an incremental graph embedding engine to obtain user/item embeddings, which is an Online-Monitor-Offline architecture consisting of an Online module to approximately embed users/items over time, a Monitor module to estimate the approximation error in real time and an Offline module to calibrate the user/item embeddings when the online approximation errors exceed a threshold. Meanwhile, we integrate attribute information into the model, which enables FreeGEM to better model users belonging to some under represented groups. Secondly, we design a personalized dynamic interaction pattern modeller, which combines dynamic time decay with attention mechanism to model user short-term interests. Experimental results on two link prediction tasks show that FreeGEM can outperform the state-of-the-art methods in accuracy while achieving over 36X improvement in efficiency. All code and datasets can be found in https://github.com/FudanCISL/FreeGEM.
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Jiahao Liu, Dongsheng Li, Hansu Gu, Tun Lu, Peng Zhang, Ning Gu
| null | null | 2,022 |
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Improved Algorithms for Neural Active Learning
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We improve the theoretical and empirical performance of neural-network(NN)-based active learning algorithms for the non-parametric streaming setting. In particular, we introduce two regret metrics by minimizing the population loss that are more suitable in active learning than the one used in state-of-the-art (SOTA) related work. Then, the proposed algorithm leverages the powerful representation of NNs for both exploitation and exploration, has the query decision-maker tailored for $k$-class classification problems with the performance guarantee, utilizes the full feedback, and updates parameters in a more practical and efficient manner. These careful designs lead to an instance-dependent regret upper bound, roughly improving by a multiplicative factor $O(\log T)$ and removing the curse of input dimensionality. Furthermore, we show that the algorithm can achieve the same performance as the Bayes-optimal classifier in the long run under the hard-margin setting in classification problems. In the end, we use extensive experiments to evaluate the proposed algorithm and SOTA baselines, to show the improved empirical performance.
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Yikun Ban, Yuheng Zhang, Hanghang Tong, Arindam Banerjee, Jingrui He
| null | null | 2,022 |
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Safe Opponent-Exploitation Subgame Refinement
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In zero-sum games, an NE strategy tends to be overly conservative confronted with opponents of limited rationality, because it does not actively exploit their weaknesses. From another perspective, best responding to an estimated opponent model is vulnerable to estimation errors and lacks safety guarantees. Inspired by the recent success of real-time search algorithms in developing superhuman AI, we investigate the dilemma of safety and opponent exploitation and present a novel real-time search framework, called Safe Exploitation Search (SES), which continuously interpolates between the two extremes of online strategy refinement. We provide SES with a theoretically upper-bounded exploitability and a lower-bounded evaluation performance. Additionally, SES enables computationally efficient online adaptation to a possibly updating opponent model, while previous safe exploitation methods have to recompute for the whole game. Empirical results show that SES significantly outperforms NE baselines and previous algorithms while keeping exploitability low at the same time.
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Mingyang Liu, Chengjie Wu, Qihan Liu, Yansen Jing, Jun Yang, Pingzhong Tang, Chongjie Zhang
| null | null | 2,022 |
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Towards a Unified Framework for Uncertainty-aware Nonlinear Variable Selection with Theoretical Guarantees
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We develop a simple and unified framework for nonlinear variable importance estimation that incorporates uncertainty in the prediction function and is compatible with a wide range of machine learning models (e.g., tree ensembles, kernel methods, neural networks, etc). In particular, for a learned nonlinear model $f(\mathbf{x})$, we consider quantifying the importance of an input variable $\mathbf{x}^j$ using the integrated partial derivative $\Psi_j = \Vert \frac{\partial}{\partial \mathbf{x}^j} f(\mathbf{x})\Vert^2_{P_\mathcal{X}}$. We then (1) provide a principled approach for quantifying uncertainty in variable importance by deriving its posterior distribution, and (2) show that the approach is generalizable even to non-differentiable models such as tree ensembles. Rigorous Bayesian nonparametric theorems are derived to guarantee the posterior consistency and asymptotic uncertainty of the proposed approach. Extensive simulations and experiments on healthcare benchmark datasets confirm that the proposed algorithm outperforms existing classical and recent variable selection methods.
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Wenying Deng, Beau Coker, Rajarshi Mukherjee, Jeremiah Liu, Brent Coull
| null | null | 2,022 |
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Explaining Preferences with Shapley Values
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While preference modelling is becoming one of the pillars of machine learning, the problem of preference explanation remains challenging and underexplored. In this paper, we propose \textsc{Pref-SHAP}, a Shapley value-based model explanation framework for pairwise comparison data. We derive the appropriate value functions for preference models and further extend the framework to model and explain \emph{context specific} information, such as the surface type in a tennis game. To demonstrate the utility of \textsc{Pref-SHAP}, we apply our method to a variety of synthetic and real-world datasets and show that richer and more insightful explanations can be obtained over the baseline.
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Robert Hu, Siu Lun Chau, Jaime Ferrando Huertas, Dino Sejdinovic
| null | null | 2,022 |
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DOMINO: Decomposed Mutual Information Optimization for Generalized Context in Meta-Reinforcement Learning
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Adapting to the changes in transition dynamics is essential in robotic applications. By learning a conditional policy with a compact context, context-aware meta-reinforcement learning provides a flexible way to adjust behavior according to dynamics changes. However, in real-world applications, the agent may encounter complex dynamics changes. Multiple confounders can influence the transition dynamics, making it challenging to infer accurate context for decision-making. This paper addresses such a challenge by decomposed mutual information optimization (DOMINO) for context learning, which explicitly learns a disentangled context to maximize the mutual information between the context and historical trajectories while minimizing the state transition prediction error. Our theoretical analysis shows that DOMINO can overcome the underestimation of the mutual information caused by multi-confounded challenges via learning disentangled context and reduce the demand for the number of samples collected in various environments. Extensive experiments show that the context learned by DOMINO benefits both model-based and model-free reinforcement learning algorithms for dynamics generalization in terms of sample efficiency and performance in unseen environments.
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Yao Mu, Yuzheng Zhuang, Fei Ni, Bin Wang, Jianyu Chen, Jianye Hao, Ping Luo
| null | null | 2,022 |
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PlasticityNet: Learning to Simulate Metal, Sand, and Snow for Optimization Time Integration
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In this paper, we propose a neural network-based approach for learning to represent the behavior of plastic solid materials ranging from rubber and metal to sand and snow. Unlike elastic forces such as spring forces, these plastic forces do not result from the positional gradient of any potential energy, imposing great challenges on the stability and flexibility of their simulation. Our method effectively resolves this issue by learning a generalizable plastic energy whose derivative closely matches the analytical behavior of plastic forces. Our method, for the first time, enables the simulation of a wide range of arbitrary elasticity-plasticity combinations using time step-independent, unconditionally stable optimization-based time integrators. We demonstrate the efficacy of our method by learning and producing challenging 2D and 3D effects of metal, sand, and snow with complex dynamics.
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Xuan Li, Yadi Cao, Minchen Li, Yin Yang, Craig Schroeder, Chenfanfu Jiang
| null | null | 2,022 |
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Non-rigid Point Cloud Registration with Neural Deformation Pyramid
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Non-rigid point cloud registration is a key component in many computer vision and computer graphics applications. The high complexity of the unknown non-rigid motion make this task a challenging problem. In this paper, we break down this problem via hierarchical motion decomposition. Our method called Neural Deformation Pyramid (NDP) represents non-rigid motion using a pyramid architecture. Each pyramid level, denoted by a Multi-Layer Perception (MLP), takes as input a sinusoidally encoded 3D point and outputs its motion increments from the previous level. The sinusoidal function starts with a low input frequency and gradually increases when the pyramid level goes down. This allows a multi-level rigid to nonrigid motion decomposition and also speeds up the solving by ×50 times compared to the existing MLP-based approach. Our method achieves advanced partial-to-partial non-rigid point cloud registration results on the 4DMatch/4DLoMatchbenchmark under both no-learned and supervised settings.
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YANG LI, Tatsuya Harada
| null | null | 2,022 |
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Structuring Uncertainty for Fine-Grained Sampling in Stochastic Segmentation Networks
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In image segmentation, the classic approach of learning a deterministic segmentation neither accounts for noise and ambiguity in the data nor for expert disagreements about the correct segmentation. This has been addressed by architectures that predict heteroscedastic (input-dependent) segmentation uncertainty, which indicates regions of segmentations that should be treated with care. What is missing are structural insights into the uncertainty, which would be desirable for interpretability and systematic adjustments. In the context of state-of-the-art stochastic segmentation networks (SSNs), we solve this issue by dismantling the overall predicted uncertainty into smaller uncertainty components. We obtain them directly from the low-rank Gaussian distribution for the logits in the network head of SSNs, based on a previously unconsidered view of this distribution as a factor model. The rank subsequently encodes a number of latent variables, each of which controls an individual uncertainty component. Hence, we can use the latent variables (called factors) for fine-grained sample control, thereby solving an open problem from previous work. There is one caveat though--factors are only unique up to orthogonal rotations. Factor rotations allow us to structure the uncertainty in a way that endorses simplicity, non-redundancy, and separation among the individual uncertainty components. To make the overall and factor-specific uncertainties at play comprehensible, we introduce flow probabilities that quantify deviations from the mean prediction and can also be used for uncertainty visualization. We show on medical-imaging, earth-observation, and traffic-scene data that rotation criteria based on factor-specific flow probabilities consistently yield the best factors for fine-grained sampling.
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Frank Nussbaum, Jakob Gawlikowski, Julia Niebling
| null | null | 2,022 |
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Pre-Train Your Loss: Easy Bayesian Transfer Learning with Informative Priors
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Deep learning is increasingly moving towards a transfer learning paradigm whereby large foundation models are fine-tuned on downstream tasks, starting from an initialization learned on the source task. But an initialization contains relatively little information about the source task, and does not reflect the belief that our knowledge of the source task should affect the locations and shape of optima on the downstream task.Instead, we show that we can learn highly informative posteriors from the source task, through supervised or self-supervised approaches, which then serve as the basis for priors that modify the whole loss surface on the downstream task. This simple modular approach enables significant performance gains and more data-efficient learning on a variety of downstream classification and segmentation tasks, serving as a drop-in replacement for standard pre-training strategies. These highly informative priors also can be saved for future use, similar to pre-trained weights, and stand in contrast to the zero-mean isotropic uninformative priors that are typically used in Bayesian deep learning.
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Ravid Shwartz-Ziv, Micah Goldblum, Hossein Souri, Sanyam Kapoor, Chen Zhu, Yann LeCun, Andrew G. Wilson
| null | null | 2,022 |
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Non-Markovian Reward Modelling from Trajectory Labels via Interpretable Multiple Instance Learning
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We generalise the problem of reward modelling (RM) for reinforcement learning (RL) to handle non-Markovian rewards. Existing work assumes that human evaluators observe each step in a trajectory independently when providing feedback on agent behaviour. In this work, we remove this assumption, extending RM to capture temporal dependencies in human assessment of trajectories. We show how RM can be approached as a multiple instance learning (MIL) problem, where trajectories are treated as bags with return labels, and steps within the trajectories are instances with unseen reward labels. We go on to develop new MIL models that are able to capture the time dependencies in labelled trajectories. We demonstrate on a range of RL tasks that our novel MIL models can reconstruct reward functions to a high level of accuracy, and can be used to train high-performing agent policies.
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Joseph Early, Tom Bewley, Christine Evers, Sarvapali Ramchurn
| null | null | 2,022 |
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Unsupervised Adaptation from Repeated Traversals for Autonomous Driving
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For a self-driving car to operate reliably, its perceptual system must generalize to the end-user's environment --- ideally without additional annotation efforts. One potential solution is to leverage unlabeled data (e.g., unlabeled LiDAR point clouds) collected from the end-users' environments (i.e. target domain) to adapt the system to the difference between training and testing environments. While extensive research has been done on such an unsupervised domain adaptation problem, one fundamental problem lingers: there is no reliable signal in the target domain to supervise the adaptation process. To overcome this issue we observe that it is easy to collect unsupervised data from multiple traversals of repeated routes. While different from conventional unsupervised domain adaptation, this assumption is extremely realistic since many drivers share the same roads. We show that this simple additional assumption is sufficient to obtain a potent signal that allows us to perform iterative self-training of 3D object detectors on the target domain. Concretely, we generate pseudo-labels with the out-of-domain detector but reduce false positives by removing detections of supposedly mobile objects that are persistent across traversals. Further, we reduce false negatives by encouraging predictions in regions that are not persistent. We experiment with our approach on two large-scale driving datasets and show remarkable improvement in 3D object detection of cars, pedestrians, and cyclists, bringing us a step closer to generalizable autonomous driving.
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Yurong You, Cheng Perng Phoo, Katie Luo, Travis Zhang, Wei-Lun Chao, Bharath Hariharan, Mark Campbell, Kilian Q. Weinberger
| null | null | 2,022 |
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Fair Bayes-Optimal Classifiers Under Predictive Parity
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Increasing concerns about disparate effects of AI have motivated a great deal of work on fair machine learning. Existing works mainly focus on independence- and separation-based measures (e.g., demographic parity, equality of opportunity, equalized odds), while sufficiency-based measures such as predictive parity are much less studied. This paper considers predictive parity, which requires equalizing the probability of success given a positive prediction among different protected groups. We prove that, if the overall performances of different groups vary only moderately, all fair Bayes-optimal classifiers under predictive parity are group-wise thresholding rules. Perhaps surprisingly, this may not hold if group performance levels vary widely; in this case, we find that predictive parity among protected groups may lead to within-group unfairness. We then propose an algorithm we call FairBayes-DPP, aiming to ensure predictive parity when our condition is satisfied. FairBayes-DPP is an adaptive thresholding algorithm that aims to achieve predictive parity, while also seeking to maximize test accuracy. We provide supporting experiments conducted on synthetic and empirical data.
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Xianli Zeng, Edgar Dobriban, Guang Cheng
| null | null | 2,022 |
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Power and limitations of single-qubit native quantum neural networks
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Quantum neural networks (QNNs) have emerged as a leading strategy to establish applications in machine learning, chemistry, and optimization. While the applications of QNN have been widely investigated, its theoretical foundation remains less understood. In this paper, we formulate a theoretical framework for the expressive ability of data re-uploading quantum neural networks that consist of interleaved encoding circuit blocks and trainable circuit blocks. First, we prove that single-qubit quantum neural networks can approximate any univariate function by mapping the model to a partial Fourier series. We in particular establish the exact correlations between the parameters of the trainable gates and the Fourier coefficients, resolving an open problem on the universal approximation property of QNN. Second, we discuss the limitations of single-qubit native QNNs on approximating multivariate functions by analyzing the frequency spectrum and the flexibility of Fourier coefficients. We further demonstrate the expressivity and limitations of single-qubit native QNNs via numerical experiments. We believe these results would improve our understanding of QNNs and provide a helpful guideline for designing powerful QNNs for machine learning tasks.
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Zhan Yu, Hongshun Yao, Mujin Li, Xin Wang
| null | null | 2,022 |
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Byzantine Spectral Ranking
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We study the problem of rank aggregation where the goal is to obtain a global ranking by aggregating pair-wise comparisons of voters over a set of items. We consider an adversarial setting where the voters are partitioned into two sets. The first set votes in a stochastic manner according to the popular score-based Bradley-Terry-Luce (BTL) model for pairwise comparisons. The second set comprises malicious Byzantine voters trying to deteriorate the ranking. We consider a strongly-adversarial scenario where the Byzantine voters know the BTL scores, the votes of the good voters, the algorithm, and can collude with each other. We first show that the popular spectral ranking based Rank-Centrality algorithm, though optimal for the BTL model, does not perform well even when a small constant fraction of the voters are Byzantine.We introduce the Byzantine Spectral Ranking Algorithm (and a faster variant of it), which produces a reliable ranking when the number of good voters exceeds the number of Byzantine voters. We show that no algorithm can produce a satisfactory ranking with probability > 1/2 for all BTL weights when there are more Byzantine voters than good voters, showing that our algorithm works for all possible population fractions. We support our theoretical results with experimental results on synthetic and real datasets to demonstrate the failure of the Rank-Centrality algorithm under several adversarial scenarios and how the proposed Byzantine Spectral Ranking algorithm is robust in obtaining good rankings.
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Arnhav Datar, Arun Rajkumar, John Augustine
| null | null | 2,022 |
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Provably tuning the ElasticNet across instances
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An important unresolved challenge in the theory of regularization is to set the regularization coefficients of popular techniques like the ElasticNet with general provable guarantees. We consider the problem of tuning the regularization parameters of Ridge regression, LASSO, and the ElasticNet across multiple problem instances, a setting that encompasses both cross-validation and multi-task hyperparameter optimization. We obtain a novel structural result for the ElasticNet which characterizes the loss as a function of the tuning parameters as a piecewise-rational function with algebraic boundaries. We use this to bound the structural complexity of the regularized loss functions and show generalization guarantees for tuning the ElasticNet regression coefficients in the statistical setting. We also consider the more challenging online learning setting, where we show vanishing average expected regret relative to the optimal parameter pair. We further extend our results to tuning classification algorithms obtained by thresholding regression fits regularized by Ridge, LASSO, or ElasticNet. Our results are the first general learning-theoretic guarantees for this important class of problems that avoid strong assumptions on the data distribution. Furthermore, our guarantees hold for both validation and popular information criterion objectives.
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Maria-Florina F. Balcan, Misha Khodak, Dravyansh Sharma, Ameet Talwalkar
| null | null | 2,022 |
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Hyper-Representations as Generative Models: Sampling Unseen Neural Network Weights
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Learning representations of neural network weights given a model zoo is an emerg- ing and challenging area with many potential applications from model inspection, to neural architecture search or knowledge distillation. Recently, an autoencoder trained on a model zoo was able to learn a hyper-representation, which captures intrinsic and extrinsic properties of the models in the zoo. In this work, we ex- tend hyper-representations for generative use to sample new model weights. We propose layer-wise loss normalization which we demonstrate is key to generate high-performing models and several sampling methods based on the topology of hyper-representations. The models generated using our methods are diverse, per- formant and capable to outperform strong baselines as evaluated on several down- stream tasks: initialization, ensemble sampling and transfer learning. Our results indicate the potential of knowledge aggregation from model zoos to new models via hyper-representations thereby paving the avenue for novel research directions.
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Konstantin Schürholt, Boris Knyazev, Xavier Giró-i-Nieto, Damian Borth
| null | null | 2,022 |
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Training language models to follow instructions with human feedback
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Making language models bigger does not inherently make them better at following a user's intent. For example, large language models can generate outputs that are untruthful, toxic, or simply not helpful to the user. In other words, these models are not aligned with their users. In this paper, we show an avenue for aligning language models with user intent on a wide range of tasks by fine-tuning with human feedback. Starting with a set of labeler-written prompts and prompts submitted through a language model API, we collect a dataset of labeler demonstrations of the desired model behavior, which we use to fine-tune GPT-3 using supervised learning. We then collect a dataset of rankings of model outputs, which we use to further fine-tune this supervised model using reinforcement learning from human feedback. We call the resulting models InstructGPT. In human evaluations on our prompt distribution, outputs from the 1.3B parameter InstructGPT model are preferred to outputs from the 175B GPT-3, despite having 100x fewer parameters. Moreover, InstructGPT models show improvements in truthfulness and reductions in toxic output generation while having minimal performance regressions on public NLP datasets. Even though InstructGPT still makes simple mistakes, our results show that fine-tuning with human feedback is a promising direction for aligning language models with human intent.
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Long Ouyang, Jeffrey Wu, Xu Jiang, Diogo Almeida, Carroll Wainwright, Pamela Mishkin, Chong Zhang, Sandhini Agarwal, Katarina Slama, Alex Ray, John Schulman, Jacob Hilton, Fraser Kelton, Luke Miller, Maddie Simens, Amanda Askell, Peter Welinder, Paul F. Christiano, Jan Leike, Ryan Lowe
| null | null | 2,022 |
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MATE: Benchmarking Multi-Agent Reinforcement Learning in Distributed Target Coverage Control
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We introduce the Multi-Agent Tracking Environment (MATE), a novel multi-agent environment simulates the target coverage control problems in the real world. MATE hosts an asymmetric cooperative-competitive game consisting of two groups of learning agents--"cameras" and "targets"--with opposing interests. Specifically, "cameras", a group of directional sensors, are mandated to actively control the directional perception area to maximize the coverage rate of targets. On the other side, "targets" are mobile agents that aim to transport cargo between multiple randomly assigned warehouses while minimizing the exposure to the camera sensor networks. To showcase the practicality of MATE, we benchmark the multi-agent reinforcement learning (MARL) algorithms from different aspects, including cooperation, communication, scalability, robustness, and asymmetric self-play. We start by reporting results for cooperative tasks using MARL algorithms (MAPPO, IPPO, QMIX, MADDPG) and the results after augmenting with multi-agent communication protocols (TarMAC, I2C). We then evaluate the effectiveness of the popular self-play techniques (PSRO, fictitious self-play) in an asymmetric zero-sum competitive game. This process of co-evolution between cameras and targets helps to realize a less exploitable camera network. We also observe the emergence of different roles of the target agents while incorporating I2C into target-target communication. MATE is written purely in Python and integrated with OpenAI Gym API to enhance user-friendliness. Our project is released at https://github.com/UnrealTracking/mate.
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Xuehai Pan, Mickel Liu, Fangwei Zhong, Yaodong Yang, Song-Chun Zhu, Yizhou Wang
| null | null | 2,022 |
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Multi-Game Decision Transformers
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A longstanding goal of the field of AI is a method for learning a highly capable, generalist agent from diverse experience. In the subfields of vision and language, this was largely achieved by scaling up transformer-based models and training them on large, diverse datasets. Motivated by this progress, we investigate whether the same strategy can be used to produce generalist reinforcement learning agents. Specifically, we show that a single transformer-based model – with a single set of weights – trained purely offline can play a suite of up to 46 Atari games simultaneously at close-to-human performance. When trained and evaluated appropriately, we find that the same trends observed in language and vision hold, including scaling of performance with model size and rapid adaptation to new games via fine-tuning. We compare several approaches in this multi-game setting, such as online and offline RL methods and behavioral cloning, and find that our Multi-Game Decision Transformer models offer the best scalability and performance. We release the pre-trained models and code to encourage further research in this direction.
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Kuang-Huei Lee, Ofir Nachum, Mengjiao (Sherry) Yang, Lisa Lee, Daniel Freeman, Sergio Guadarrama, Ian Fischer, Winnie Xu, Eric Jang, Henryk Michalewski, Igor Mordatch
| null | null | 2,022 |
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Hedging as Reward Augmentation in Probabilistic Graphical Models
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Most people associate the term `hedging' exclusively with financial applications, particularly the use of financial derivatives. We argue that hedging is an activity that human and machine agents should engage in more broadly, even when the agent's value is not necessarily in monetary units. In this paper, we propose a decision-theoretic view of hedging based on augmenting a probabilistic graphical model -- specifically a Bayesian network or an influence diagram -- with a reward. Hedging is therefore posed as a particular kind of graph manipulation, and can be viewed as analogous to control/intervention and information gathering related analysis. Effective hedging occurs when a risk-averse agent finds opportunity to balance uncertain rewards in their current situation. We illustrate the concepts with examples and counter-examples, and conduct experiments to demonstrate the properties and applicability of the proposed computational tools that enable agents to proactively identify potential hedging opportunities in real-world situations.
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Debarun Bhattacharjya, Radu Marinescu
| null | null | 2,022 |
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ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery
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In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a library of compounds against known active ligands to identify the drug candidates that are most likely to bind to a molecular target. Most VS methods to date have focused on using canonical compound representations (e.g., SMILES strings, Morgan fingerprints) or generating alternative fingerprints of the compounds by training progressively more complex variational autoencoders (VAEs) and graph neural networks (GNNs). Although VAEs and GNNs led to significant improvements in VS performance, these methods suffer from reduced performance when scaling to large virtual compound datasets. The performance of these methods has shown only incremental improvements in the past few years. To address this problem, we developed a novel method using multiparameter persistence (MP) homology that produces topological fingerprints of the compounds as multidimensional vectors. Our primary contribution is framing the VS process as a new topology-based graph ranking problem by partitioning a compound into chemical substructures informed by the periodic properties of its atoms and extracting their persistent homology features at multiple resolution levels. We show that the margin loss fine-tuning of pretrained Triplet networks attains highly competitive results in differentiating between compounds in the embedding space and ranking their likelihood of becoming effective drug candidates. We further establish theoretical guarantees for the stability properties of our proposed MP signatures, and demonstrate that our models, enhanced by the MP signatures, outperform state-of-the-art methods on benchmark datasets by a wide and highly statistically significant margin (e.g., 93\% gain for Cleves-Jain and 54\% gain for DUD-E Diverse dataset).
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Andaç Demir, Baris Coskunuzer, Yulia Gel, Ignacio Segovia-Dominguez, Yuzhou Chen, Bulent Kiziltan
| null | null | 2,022 |
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Synthetic Model Combination: An Instance-wise Approach to Unsupervised Ensemble Learning
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Consider making a prediction over new test data without any opportunity to learn from a training set of labelled data - instead given access to a set of expert models and their predictions alongside some limited information about the dataset used to train them. In scenarios from finance to the medical sciences, and even consumer practice, stakeholders have developed models on private data they either cannot, or do not want to, share. Given the value and legislation surrounding personal information, it is not surprising that only the models, and not the data, will be released - the pertinent question becoming: how best to use these models? Previous work has focused on global model selection or ensembling, with the result of a single final model across the feature space. Machine learning models perform notoriously poorly on data outside their training domain however, and so we argue that when ensembling models the weightings for individual instances must reflect their respective domains - in other words models that are more likely to have seen information on that instance should have more attention paid to them. We introduce a method for such an instance-wise ensembling of models, including a novel representation learning step for handling sparse high-dimensional domains. Finally, we demonstrate the need and generalisability of our method on classical machine learning tasks as well as highlighting a real world use case in the pharmacological setting of vancomycin precision dosing.
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Alex Chan, Mihaela van der Schaar
| null | null | 2,022 |
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Debiased, Longitudinal and Coordinated Drug Recommendation through Multi-Visit Clinic Records
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AI-empowered drug recommendation has become an important task in healthcare research areas, which offers an additional perspective to assist human doctors with more accurate and more efficient drug prescriptions. Generally, drug recommendation is based on patients' diagnosis results in the electronic health records. We assume that there are three key factors to be addressed in drug recommendation: 1) elimination of recommendation bias due to limitations of observable information, 2) better utilization of historical health condition and 3) coordination of multiple drugs to control safety. To this end, we propose DrugRec, a causal inference based drug recommendation model. The causal graphical model can identify and deconfound the recommendation bias with front-door adjustment. Meanwhile, we model the multi-visit in the causal graph to characterize a patient's historical health conditions. Finally, we model the drug-drug interactions (DDIs) as the propositional satisfiability (SAT) problem, and solving the SAT problem can help better coordinate the recommendation. Comprehensive experiment results show that our proposed model achieves state-of-the-art performance on the widely used datasets MIMIC-III and MIMIC-IV, demonstrating the effectiveness and safety of our method.
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Hongda Sun, Shufang Xie, Shuqi Li, Yuhan Chen, Ji-Rong Wen, Rui Yan
| null | null | 2,022 |
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Disentangling Causal Effects from Sets of Interventions in the Presence of Unobserved Confounders
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The ability to answer causal questions is crucial in many domains, as causal inference allows one to understand the impact of interventions. In many applications, only a single intervention is possible at a given time. However, in some important areas, multiple interventions are concurrently applied. Disentangling the effects of single interventions from jointly applied interventions is a challenging task---especially as simultaneously applied interventions can interact. This problem is made harder still by unobserved confounders, which influence both treatments and outcome. We address this challenge by aiming to learn the effect of a single-intervention from both observational data and sets of interventions. We prove that this is not generally possible, but provide identification proofs demonstrating that it can be achieved under non-linear continuous structural causal models with additive, multivariate Gaussian noise---even when unobserved confounders are present. Importantly, we show how to incorporate observed covariates and learn heterogeneous treatment effects. Based on the identifiability proofs, we provide an algorithm that learns the causal model parameters by pooling data from different regimes and jointly maximising the combined likelihood. The effectiveness of our method is empirically demonstrated on both synthetic and real-world data.
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Olivier Jeunen, Ciarán Gilligan-Lee, Rishabh Mehrotra, Mounia Lalmas
| null | null | 2,022 |
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A Reparametrization-Invariant Sharpness Measure Based on Information Geometry
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It has been observed that the generalization performance of neural networks correlates with the sharpness of their loss landscape. Dinh et al. (2017) have observed that existing formulations of sharpness measures fail to be invariant with respect to scaling and reparametrization. While some scale-invariant measures have recently been proposed, reparametrization-invariant measures are still lacking. Moreover, they often do not provide any theoretical insights into generalization performance nor lead to practical use to improve the performance. Based on an information geometric analysis of the neural network parameter space, in this paper we propose a reparametrization-invariant sharpness measure that captures the change in loss with respect to changes in the probability distribution modeled by neural networks, rather than with respect to changes in the parameter values. We reveal some theoretical connections of our measure to generalization performance. In particular, experiments confirm that using our measure as a regularizer in neural network training significantly improves performance.
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Cheongjae Jang, Sungyoon Lee, Frank Park, Yung-Kyun Noh
| null | null | 2,022 |
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Geo-SIC: Learning Deformable Geometric Shapes in Deep Image Classifiers
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Deformable shapes provide important and complex geometric features of objects presented in images. However, such information is oftentimes missing or underutilized as implicit knowledge in many image analysis tasks. This paper presents Geo-SIC, the first deep learning model to learn deformable shapes in a deformation space for an improved performance of image classification. We introduce a newly designed framework that (i) simultaneously derives features from both image and latent shape spaces with large intra-class variations; and (ii) gains increased model interpretability by allowing direct access to the underlying geometric features of image data. In particular, we develop a boosted classification network, equipped with an unsupervised learning of geometric shape representations characterized by diffeomorphic transformations within each class. In contrast to previous approaches using pre-extracted shapes, our model provides a more fundamental approach by naturally learning the most relevant shape features jointly with an image classifier. We demonstrate the effectiveness of our method on both simulated 2D images and real 3D brain magnetic resonance (MR) images. Experimental results show that our model substantially improves the image classification accuracy with an additional benefit of increased model interpretability. Our code is publicly available at https://github.com/jw4hv/Geo-SIC.
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Jian Wang, Miaomiao Zhang
| null | null | 2,022 |
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On Scalable Testing of Samplers
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In this paper we study the problem of testing of constrained samplers over high-dimensional distributions with $(\varepsilon,\eta,\delta)$ guarantees. Samplers are increasingly used in a wide range of safety-critical ML applications, and hence the testing problem has gained importance. For $n$-dimensional distributions, the existing state-of-the-art algorithm, $\mathsf{Barbarik2}$, has a worst case query complexity of exponential in $n$ and hence is not ideal for use in practice. Our primary contribution is an exponentially faster algorithm, $\mathsf{Barbarik3}$, that has a query complexity linear in $n$ and hence can easily scale to larger instances. We demonstrate our claim by implementing our algorithm and then comparing it against $\mathsf{Barbarik2}$. Our experiments on the samplers $\mathsf{wUnigen3}$ and $\mathsf{wSTS}$, find that $\mathsf{Barbarik3}$ requires $10\times$ fewer samples for $\mathsf{wUnigen3}$ and $450\times$ fewer samples for $\mathsf{wSTS}$ as compared to $\mathsf{Barbarik2}$.
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Yash Pote, Kuldeep S Meel
| null | null | 2,022 |
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A Survey and Datasheet Repository of Publicly Available US Criminal Justice Datasets
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Criminal justice is an increasingly important application domain for machine learning and algorithmic fairness, as predictive tools are becoming widely used in police, courts, and prison systems worldwide. A few relevant benchmarks have received significant attention, e.g., the COMPAS dataset, often without proper consideration of the domain context. To raise awareness of publicly available criminal justice datasets and encourage their responsible use, we conduct a survey, consider contexts, highlight potential uses, and identify gaps and limitations. We provide datasheets for 15 datasets and upload them to a public repository. We compare the datasets across several dimensions, including size, coverage of the population, and potential use, highlighting concerns. We hope that this work can provide a useful starting point for researchers looking for appropriate datasets related to criminal justice, and that the repository will continue to grow as a community effort.
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Miri Zilka, Bradley Butcher, Adrian Weller
| null | null | 2,022 |
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Receding Horizon Inverse Reinforcement Learning
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Inverse reinforcement learning (IRL) seeks to infer a cost function that explains the underlying goals and preferences of expert demonstrations. This paper presents Receding Horizon Inverse Reinforcement Learning (RHIRL), a new IRL algorithm for high-dimensional, noisy, continuous systems with black-box dynamic models. RHIRL addresses two key challenges of IRL: scalability and robustness. To handle high-dimensional continuous systems, RHIRL matches the induced optimal trajectories with expert demonstrations locally in a receding horizon manner and stitches'' together the local solutions to learn the cost; it thereby avoids thecurse of dimensionality''. This contrasts sharply with earlier algorithms that match with expert demonstrations globally over the entire high-dimensional state space. To be robust against imperfect expert demonstrations and control noise, RHIRL learns a state-dependent cost function ``disentangled'' from system dynamics under mild conditions. Experiments on benchmark tasks show that RHIRL outperforms several leading IRL algorithms in most instances. We also prove that the cumulative error of RHIRL grows linearly with the task duration.
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Yiqing Xu, Wei Gao, David Hsu
| null | null | 2,022 |
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Towards Reasonable Budget Allocation in Untargeted Graph Structure Attacks via Gradient Debias
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It has become cognitive inertia to employ cross-entropy loss function in classification related tasks. In the untargeted attacks on graph structure, the gradients derived from the attack objective are the attacker's basis for evaluating a perturbation scheme. Previous methods use negative cross-entropy loss as the attack objective in attacking node-level classification models. However, the suitability of the cross-entropy function for constructing the untargeted attack objective has yet been discussed in previous works. This paper argues about the previous unreasonable attack objective from the perspective of budget allocation. We demonstrate theoretically and empirically that negative cross-entropy tends to produce more significant gradients from nodes with lower confidence in the labeled classes, even if the predicted classes of these nodes have been misled. To free up these inefficient attack budgets, we propose a simple attack model for untargeted attacks on graph structure based on a novel attack objective which generates unweighted gradients on graph structures that are not affected by the node confidence. By conducting experiments in gray-box poisoning attack scenarios, we demonstrate that a reasonable budget allocation can significantly improve the effectiveness of gradient-based edge perturbations without any extra hyper-parameter.
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Zihan Liu, Yun Luo, Lirong Wu, Zicheng Liu, Stan Z. Li
| null | null | 2,022 |
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On the Strong Correlation Between Model Invariance and Generalization
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Generalization and invariance are two essential properties of machine learning models. Generalization captures a model's ability to classify unseen data while invariance measures consistency of model predictions on transformations of the data. Existing research suggests a positive relationship: a model generalizing well should be invariant to certain visual factors. Building on this qualitative implication we make two contributions. First, we introduce effective invariance (EI), a simple and reasonable measure of model invariance which does not rely on image labels. Given predictions on a test image and its transformed version, EI measures how well the predictions agree and with what level of confidence. Second, using invariance scores computed by EI, we perform large-scale quantitative correlation studies between generalization and invariance, focusing on rotation and grayscale transformations. From a model-centric view, we observe generalization and invariance of different models exhibit a strong linear relationship, on both in-distribution and out-of-distribution datasets. From a dataset-centric view, we find a certain model's accuracy and invariance linearly correlated on different test sets. Apart from these major findings, other minor but interesting insights are also discussed.
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Weijian Deng, Stephen Gould, Liang Zheng
| null | null | 2,022 |
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Improving Transformer with an Admixture of Attention Heads
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Transformers with multi-head self-attention have achieved remarkable success in sequence modeling and beyond. However, they suffer from high computational and memory complexities for computing the attention matrix at each head. Recently, it has been shown that those attention matrices lie on a low-dimensional manifold and, thus, are redundant. We propose the Transformer with a Finite Admixture of Shared Heads (FiSHformers), a novel class of efficient and flexible transformers that allow the sharing of attention matrices between attention heads. At the core of FiSHformer is a novel finite admixture model of shared heads (FiSH) that samples attention matrices from a set of global attention matrices. The number of global attention matrices is much smaller than the number of local attention matrices generated. FiSHformers directly learn these global attention matrices rather than the local ones as in other transformers, thus significantly improving the computational and memory efficiency of the model. We empirically verify the advantages of the FiSHformer over the baseline transformers in a wide range of practical applications including language modeling, machine translation, and image classification. On the WikiText-103, IWSLT'14 De-En and WMT'14 En-De, FiSHformers use much fewer floating-point operations per second (FLOPs), memory, and parameters compared to the baseline transformers.
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Tan Nguyen, Tam Nguyen, Hai Do, Khai Nguyen, Vishwanath Saragadam, Minh Pham, Khuong Duy Nguyen, Nhat Ho, Stanley Osher
| null | null | 2,022 |
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Flexible Diffusion Modeling of Long Videos
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We present a framework for video modeling based on denoising diffusion probabilistic models that produces long-duration video completions in a variety of realistic environments. We introduce a generative model that can at test-time sample any arbitrary subset of video frames conditioned on any other subset and present an architecture adapted for this purpose. Doing so allows us to efficiently compare and optimize a variety of schedules for the order in which frames in a long video are sampled and use selective sparse and long-range conditioning on previously sampled frames. We demonstrate improved video modeling over prior work on a number of datasets and sample temporally coherent videos over 25 minutes in length. We additionally release a new video modeling dataset and semantically meaningful metrics based on videos generated in the CARLA autonomous driving simulator.
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William Harvey, Saeid Naderiparizi, Vaden Masrani, Christian Weilbach, Frank Wood
| null | null | 2,022 |
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Statistical, Robustness, and Computational Guarantees for Sliced Wasserstein Distances
| null |
Sliced Wasserstein distances preserve properties of classic Wasserstein distances while being more scalable for computation and estimation in high dimensions. The goal of this work is to quantify this scalability from three key aspects: (i) empirical convergence rates; (ii) robustness to data contamination; and (iii) efficient computational methods. For empirical convergence, we derive fast rates with explicit dependence of constants on dimension, subject to log-concavity of the population distributions. For robustness, we characterize minimax optimal, dimension-free robust estimation risks, and show an equivalence between robust sliced 1-Wasserstein estimation and robust mean estimation. This enables lifting statistical and algorithmic guarantees available for the latter to the sliced 1-Wasserstein setting. Moving on to computational aspects, we analyze the Monte Carlo estimator for the average-sliced distance, demonstrating that larger dimension can result in faster convergence of the numerical integration error. For the max-sliced distance, we focus on a subgradient-based local optimization algorithm that is frequently used in practice, albeit without formal guarantees, and establish an $O(\epsilon^{-4})$ computational complexity bound for it. Our theory is validated by numerical experiments, which altogether provide a comprehensive quantitative account of the scalability question.
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Sloan Nietert, Ziv Goldfeld, Ritwik Sadhu, Kengo Kato
| null | null | 2,022 |
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Segmenting Moving Objects via an Object-Centric Layered Representation
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The objective of this paper is a model that is able to discover, track and segment multiple moving objects in a video. We make four contributions: First, we introduce an object-centric segmentation model with a depth-ordered layer representation. This is implemented using a variant of the transformer architecture that ingests optical flow, where each query vector specifies an object and its layer for the entire video. The model can effectively discover multiple moving objects and handle mutual occlusions; Second, we introduce a scalable pipeline for generating multi-object synthetic training data via layer compositions, that is used to train the proposed model, significantly reducing the requirements for labour-intensive annotations, and supporting Sim2Real generalisation; Third, we conduct thorough ablation studies, showing that the model is able to learn object permanence and temporal shape consistency, and is able to predict amodal segmentation masks; Fourth, we evaluate our model, trained only on synthetic data, on standard video segmentation benchmarks, DAVIS, MoCA, SegTrack, FBMS-59, and achieve state-of-the-art performance among existing methods that do not rely on any manual annotations. With test-time adaptation, we observe further performance boosts.
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Junyu Xie, Weidi Xie, Andrew Zisserman
| null | null | 2,022 |
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What is Where by Looking: Weakly-Supervised Open-World Phrase-Grounding without Text Inputs
| null |
Given an input image, and nothing else, our method returns the bounding boxes of objects in the image and phrases that describe the objects. This is achieved within an open world paradigm, in which the objects in the input image may not have been encountered during the training of the localization mechanism. Moreover, training takes place in a weakly supervised setting, where no bounding boxes are provided. To achieve this, our method combines two pre-trained networks: the CLIP image-to-text matching score and the BLIP image captioning tool. Training takes place on COCO images and their captions and is based on CLIP. Then, during inference, BLIP is used to generate a hypothesis regarding various regions of the current image. Our work generalizes weakly supervised segmentation and phrase grounding and is shown empirically to outperform the state of the art in both domains. It also shows very convincing results in the novel task of weakly-supervised open-world purely visual phrase-grounding presented in our work.For example, on the datasets used for benchmarking phrase-grounding, our method results in a very modest degradation in comparison to methods that employ human captions as an additional input.
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Tal Shaharabany, Yoad Tewel, Lior Wolf
| null | null | 2,022 |
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