NeurIPS 2022 Papers

Graph structure learning aims to learn connectivity in a graph from data. It is particularly important for many computer vision related tasks since no explicit graph structure is available for images for most cases. A natural way to construct a graph among images is to treat each image as a node and assign pairwise image similarities as weights to corresponding edges. It is well known that pairwise similarities between images are sensitive to the noise in feature representations, leading to unreliable graph structures. We address this problem from the viewpoint of statistical tests. By viewing the feature vector of each node as an independent sample, the decision of whether creating an edge between two nodes based on their similarity in feature representation can be thought as a ${\it single}$ statistical test. To improve the robustness in the decision of creating an edge, multiple samples are drawn and integrated by ${\it multiple}$ statistical tests to generate a more reliable similarity measure, consequentially more reliable graph structure. The corresponding elegant matrix form named $\mathcal{B}$$\textbf{-Attention}$ is designed for efficiency. The effectiveness of multiple tests for graph structure learning is verified both theoretically and empirically on multiple clustering and ReID benchmark datasets. Source codes are available at https://github.com/Thomas-wyh/B-Attention.

Deep learning models such as the Transformer are often constructed by heuristics and experience. To provide a complementary foundation, in this work we study the following problem: Is it possible to find an energy function underlying the Transformer model, such that descent steps along this energy correspond with the Transformer forward pass? By finding such a function, we can reinterpret Transformers as the unfolding of an interpretable optimization process. This unfolding perspective has been frequently adopted in the past to elucidate more straightforward deep models such as MLPs and CNNs; however, it has thus far remained elusive obtaining a similar equivalence for more complex models with self-attention mechanisms like the Transformer. To this end, we first outline several major obstacles before providing companion techniques to at least partially address them, demonstrating for the first time a close association between energy function minimization and deep layers with self-attention. This interpretation contributes to our intuition and understanding of Transformers, while potentially laying the ground-work for new model designs.

Dealing with non-stationarity in environments (e.g., in the transition dynamics) and objectives (e.g., in the reward functions) is a challenging problem that is crucial in real-world applications of reinforcement learning (RL). While most current approaches model the changes as a single shared embedding vector, we leverage insights from the recent causality literature to model non-stationarity in terms of individual latent change factors, and causal graphs across different environments. In particular, we propose Factored Adaptation for Non-Stationary RL (FANS-RL), a factored adaption approach that learns jointly both the causal structure in terms of a factored MDP, and a factored representation of the individual time-varying change factors. We prove that under standard assumptions, we can completely recover the causal graph representing the factored transition and reward function, as well as a partial structure between the individual change factors and the state components. Through our general framework, we can consider general non-stationary scenarios with different function types and changing frequency, including changes across episodes and within episodes. Experimental results demonstrate that FANS-RL outperforms existing approaches in terms of return, compactness of the latent state representation, and robustness to varying degrees of non-stationarity.

Hierarchical clustering over graphs is a fundamental task in data mining and machine learning with applications in many domains including phylogenetics, social network analysis, and information retrieval. Specifically, we consider the recently popularized objective function for hierarchical clustering due to Dasgupta~\cite{Dasgupta16}, namely, minimum cost hierarchical partitioning. Previous algorithms for (approximately) minimizing this objective function require linear time/space complexity. In many applications the underlying graph can be massive in size making it computationally challenging to process the graph even using a linear time/space algorithm. As a result, there is a strong interest in designing algorithms that can perform global computation using only sublinear resources (space, time, and communication). The focus of this work is to study hierarchical clustering for massive graphs under three well-studied models of sublinear computation which focus on space, time, and communication, respectively, as the primary resources to optimize: (1) (dynamic) streaming model where edges are presented as a stream, (2) query model where the graph is queried using neighbor and degree queries, (3) massively parallel computation (MPC) model where the edges of the graph are partitioned over several machines connected via a communication channel. We design sublinear algorithms for hierarchical clustering in all three models above. At the heart of our algorithmic results is a view of the objective in terms of cuts in the graph, which allows us to use a relaxed notion of cut sparsifiers to do hierarchical clustering while introducing only a small distortion in the objective function. Our main algorithmic contributions are then to show how cut sparsifiers of the desired form can be efficiently constructed in the query model and the MPC model. We complement our algorithmic results by establishing nearly matching lower bounds that rule out the possibility of designing algorithms with better performance guarantees in each of these models.

A common lens to theoretically study neural net architectures is to analyze the functions they can approximate. However, the constructions from approximation theory often have unrealistic aspects, for example, reliance on infinite precision to memorize target function values. To address this issue, we propose a formal definition of statistically meaningful approximation which requires the approximating network to exhibit good statistical learnability. We present case studies on statistically meaningful approximation for two classes of functions: boolean circuits and Turing machines. We show that overparameterized feedforward neural nets can statistically meaningfully approximate boolean circuits with sample complexity depending only polynomially on the circuit size, not the size of the approximating network. In addition, we show that transformers can statistically meaningfully approximate Turing machines with computation time bounded by T, requiring sample complexity polynomial in the alphabet size, state space size, and log(T). Our analysis introduces new tools for generalization bounds that provide much tighter sample complexity guarantees than the typical VC-dimension or norm-based bounds, which may be of independent interest.

Existing unsupervised methods for keypoint learning rely heavily on the assumption that a specific keypoint type (e.g. elbow, digit, abstract geometric shape) appears only once in an image. This greatly limits their applicability, as each instance must be isolated before applying the method—an issue that is never discussed or evaluated. We thus propose a novel method to learn Task-agnostic, UnSupervised Keypoints (TUSK) which can deal with multiple instances. To achieve this, instead of the commonly-used strategy of detecting multiple heatmaps, each dedicated to a specific keypoint type, we use a single heatmap for detection, and enable unsupervised learning of keypoint types through clustering. Specifically, we encode semantics into the keypoints by teaching them to reconstruct images from a sparse set of keypoints and their descriptors, where the descriptors are forced to form distinct clusters in feature space around learned prototypes. This makes our approach amenable to a wider range of tasks than any previous unsupervised keypoint method: we show experiments on multiple-instance detection and classification, object discovery, and landmark detection—all unsupervised—with performance on par with the state of the art, while also being able to deal with multiple instances.

Conditional inference on arbitrary subsets of variables is a core problem in probabilistic inference with important applications such as masked language modeling and image inpainting. In recent years, the family of Any-Order Autoregressive Models (AO-ARMs) -- closely related to popular models such as BERT and XLNet -- has shown breakthrough performance in arbitrary conditional tasks across a sweeping range of domains. But, in spite of their success, in this paper we identify significant improvements to be made to previous formulations of AO-ARMs. First, we show that AO-ARMs suffer from redundancy in their probabilistic model, i.e., they define the same distribution in multiple different ways. We alleviate this redundancy by training on a smaller set of univariate conditionals that still maintains support for efficient arbitrary conditional inference. Second, we upweight the training loss for univariate conditionals that are evaluated more frequently during inference. Our method leads to improved performance with no compromises on tractability, giving state-of-the-art likelihoods in arbitrary conditional modeling on text (Text8), image (CIFAR10, ImageNet32), and continuous tabular data domains.

Given a set of $n$ points in $\mathbb{R}^d$, the goal of Euclidean $(k,\ell)$-clustering is to find $k$ centers that minimize the sum of the $\ell$-th powers of the Euclidean distance of each point to the closest center. In practical situations, the clustering result must be stable against points missing in the input data so that we can make trustworthy and consistent decisions. To address this issue, we consider the average sensitivity of Euclidean $(k,\ell)$-clustering, which measures the stability of the output in total variation distance against deleting a random point from the input data. We first show that a popular algorithm \textsc{$k$-means++} and its variant called \textsc{$D^\ell$-sampling} have low average sensitivity. Next, we show that any approximation algorithm for Euclidean $(k,\ell)$-clustering can be transformed to an algorithm with low average sensitivity while almost preserving the approximation guarantee. As byproducts of our results, we provide several algorithms for consistent $(k,\ell)$-clustering and dynamic $(k,\ell)$-clustering in the random-order model, where the input points are randomly permuted and given in an online manner. The goal of the consistent setting is to maintain a good solution while minimizing the number of changes to the solution during the process, and that of the dynamic setting is to maintain a good solution while minimizing the (amortized) update time.

We consider the classical multi-armed bandit problem and design simple-to-implement new policies that simultaneously enjoy two properties: worst-case optimality for the expected regret, and safety against heavy-tailed risk for the regret distribution. Recently, Fan and Glynn (2021) showed that information-theoretic optimized bandit policies as well as standard UCB policies suffer from some serious heavy-tailed risk; that is, the probability of incurring a linear regret slowly decays at a polynomial rate of $1/T$, as $T$ (the time horizon) increases. Inspired by their result, we further show that any policy that incurs an instance-dependent $O(\ln T)$ regret must incur a linear regret with probability $\Omega(\mathrm{poly}(1/T))$ and that the heavy-tailed risk actually exists for all "instance-dependent consistent" policies. Next, for the two-armed bandit setting, we provide a simple policy design that (i) has the worst-case optimality for the expected regret at order $\tilde O(\sqrt{T})$ and (ii) has the worst-case tail probability of incurring a linear regret decay at an exponential rate $\exp(-\Omega(\sqrt{T}))$. We further prove that this exponential decaying rate of the tail probability is optimal across all policies that have worst-case optimality for the expected regret. Finally, we generalize the policy design and analysis to the general setting with an arbitrary $K$ number of arms. We provide detailed characterization of the tail probability bound for any regret threshold under our policy design. Numerical experiments are conducted to illustrate the theoretical findings. Our results reveal insights on the incompatibility between consistency and light-tailed risk, whereas indicate that worst-case optimality on expected regret and light-tailed risk are compatible.

This paper explores the possibility of near-optimally solving multi-agent, multi-task NP-hard planning problems with time-dependent rewards using a learning-based algorithm. In particular, we consider a class of robot/machine scheduling problems called the multi-robot reward collection problem (MRRC). Such MRRC problems well model ride-sharing, pickup-and-delivery, and a variety of related problems. In representing the MRRC problem as a sequential decision-making problem, we observe that each state can be represented as an extension of probabilistic graphical models (PGMs), which we refer to as random PGMs. We then develop a mean-field inference method for random PGMs. We then propose (1) an order-transferable Q-function estimator and (2) an order-transferability-enabled auction to select a joint assignment in polynomial-time. These result in a reinforcement learning framework with at least $1-1/e$ optimality. Experimental results on solving MRRC problems highlight the near-optimality and transferability of the proposed methods. We also consider identical parallel machine scheduling problems (IPMS) and minimax multiple traveling salesman problems (minimax-mTSP).

We study the problem of learning generalized linear models under adversarial corruptions. We analyze a classical heuristic called the \textit{iterative trimmed maximum likelihood estimator} which is known to be effective against \textit{label corruptions} in practice. Under label corruptions, we prove that this simple estimator achieves minimax near-optimal risk on a wide range of generalized linear models, including Gaussian regression, Poisson regression and Binomial regression. Finally, we extend the estimator to the much more challenging setting of \textit{label and covariate corruptions} and demonstrate its robustness and optimality in that setting as well.

Augmented Reality or AR filters on selfies have become very popular on social media platforms for a variety of applications, including marketing, entertainment and aesthetics. Given the wide adoption of AR face filters and the importance of faces in our social structures and relations, there is increased interest by the scientific community to analyze the impact of such filters from a psychological, artistic and sociological perspective. However, there are few quantitative analyses in this area mainly due to a lack of publicly available datasets of facial images with applied AR filters. The proprietary, close nature of most social media platforms does not allow users, scientists and practitioners to access the code and the details of the available AR face filters. Scraping faces from these platforms to collect data is ethically unacceptable and should, therefore, be avoided in research. In this paper, we present OpenFilter, a flexible framework to apply AR filters available in social media platforms on existing large collections of human faces. Moreover, we share FairBeauty and B-LFW, two beautified versions of the publicly available FairFace and LFW datasets and we outline insights derived from the analysis of these beautified datasets.

The standard assumption in reinforcement learning (RL) is that agents observe feedback for their actions immediately. However, in practice feedback is often observed in delay. This paper studies online learning in episodic Markov decision process (MDP) with unknown transitions, adversarially changing costs, and unrestricted delayed bandit feedback. More precisely, the feedback for the agent in episode $k$ is revealed only in the end of episode $k + d^k$, where the delay $d^k$ can be changing over episodes and chosen by an oblivious adversary. We present the first algorithms that achieve near-optimal $\sqrt{K + D}$ regret, where $K$ is the number of episodes and $D = \sum_{k=1}^K d^k$ is the total delay, significantly improving upon the best known regret bound of $(K + D)^{2/3}$.

Virtual, make-on-demand chemical libraries have transformed early-stage drug discovery by unlocking vast, synthetically accessible regions of chemical space. Recent years have witnessed rapid growth in these libraries from millions to trillions of compounds, hiding undiscovered, potent hits for a variety of therapeutic targets. However, they are quickly approaching a size beyond that which permits explicit enumeration, presenting new challenges for virtual screening. To overcome these challenges, we propose the Combinatorial Synthesis Library Variational Auto-Encoder (CSLVAE). The proposed generative model represents such libraries as a differentiable, hierarchically-organized database. Given a compound from the library, the molecular encoder constructs a query for retrieval, which is utilized by the molecular decoder to reconstruct the compound by first decoding its chemical reaction and subsequently decoding its reactants. Our design minimizes autoregression in the decoder, facilitating the generation of large, valid molecular graphs. Our method performs fast and parallel batch inference for ultra-large synthesis libraries, enabling a number of important applications in early-stage drug discovery. Compounds proposed by our method are guaranteed to be in the library, and thus synthetically and cost-effectively accessible. Importantly, CSLVAE can encode out-of-library compounds and search for in-library analogues. In experiments, we demonstrate the capabilities of the proposed method in the navigation of massive combinatorial synthesis libraries.

Gaussian processes (GPs) produce good probabilistic models of functions, but most GP kernels require $O((n+m)n^2)$ time, where $n$ is the number of data points and $m$ the number of predictive locations. We present a new kernel that allows for Gaussian process regression in $O((n+m)\log(n+m))$ time. Our "binary tree" kernel places all data points on the leaves of a binary tree, with the kernel depending only on the depth of the deepest common ancestor. We can store the resulting kernel matrix in $O(n)$ space in $O(n \log n)$ time, as a sum of sparse rank-one matrices, and approximately invert the kernel matrix in $O(n)$ time. Sparse GP methods also offer linear run time, but they predict less well than higher dimensional kernels. On a classic suite of regression tasks, we compare our kernel against Mat\'ern, sparse, and sparse variational kernels. The binary tree GP assigns the highest likelihood to the test data on a plurality of datasets, usually achieves lower mean squared error than the sparse methods, and often ties or beats the Mat\'ern GP. On large datasets, the binary tree GP is fastest, and much faster than a Mat\'ern GP.

Recent advances in differentiable rendering have enabled high-quality reconstruction of 3D scenes from multi-view images. Most methods rely on simple rendering algorithms: pre-filtered direct lighting or learned representations of irradiance. We show that a more realistic shading model, incorporating ray tracing and Monte Carlo integration, substantially improves decomposition into shape, materials & lighting. Unfortunately, Monte Carlo integration provides estimates with significant noise, even at large sample counts, which makes gradient-based inverse rendering very challenging. To address this, we incorporate multiple importance sampling and denoising in a novel inverse rendering pipeline. This improves convergence and enables gradient-based optimization at low sample counts. We present an efficient method to jointly reconstruct geometry (explicit triangle meshes), materials, and lighting, which substantially improves material and light separation compared to previous work. We argue that denoising can become an integral part of high quality inverse rendering pipelines.

In domains where sample sizes are limited, efficient learning algorithms are critical. Learning using privileged information (LuPI) offers increased sample efficiency by allowing prediction models access to auxiliary information at training time which is unavailable when the models are used. In recent work, it was shown that for prediction in linear-Gaussian dynamical systems, a LuPI learner with access to intermediate time series data is never worse and often better in expectation than any unbiased classical learner. We provide new insights into this analysis and generalize it to nonlinear prediction tasks in latent dynamical systems, extending theoretical guarantees to the case where the map connecting latent variables and observations is known up to a linear transform. In addition, we propose algorithms based on random features and representation learning for the case when this map is unknown. A suite of empirical results confirm theoretical findings and show the potential of using privileged time-series information in nonlinear prediction.

Current referring expression comprehension algorithms can effectively detect or segment objects indicated by nouns, but how to understand verb reference is still under-explored. As such, we study the challenging problem of task oriented detection, which aims to find objects that best afford an action indicated by verbs like sit comfortably on. Towards a finer localization that better serves downstream applications like robot interaction, we extend the problem into task oriented instance segmentation. A unique requirement of this task is to select preferred candidates among possible alternatives. Thus we resort to the transformer architecture which naturally models pair-wise query relationships with attention, leading to the TOIST method. In order to leverage pre-trained noun referring expression comprehension models and the fact that we can access privileged noun ground truth during training, a novel noun-pronoun distillation framework is proposed. Noun prototypes are generated in an unsupervised manner and contextual pronoun features are trained to select prototypes. As such, the network remains noun-agnostic during inference. We evaluate TOIST on the large-scale task oriented dataset COCO-Tasks and achieve +10.7% higher $\rm{mAP^{box}}$ than the best-reported results. The proposed noun-pronoun distillation can boost $\rm{mAP^{box}}$ and $\rm{mAP^{mask}}$ by +2.6% and +3.6%. Codes and models are publicly available.

Text generation is of great importance to many natural language processing applications. However, maximization-based decoding methods (e.g., beam search) of neural language models often lead to degenerate solutions---the generated text is unnatural and contains undesirable repetitions. Existing approaches introduce stochasticity via sampling or modify training objectives to decrease the probabilities of certain tokens (e.g., unlikelihood training). However, they often lead to solutions that lack coherence. In this work, we show that an underlying reason for model degeneration is the anisotropic distribution of token representations. We present a contrastive solution: (i) SimCTG, a contrastive training objective to calibrate the model's representation space, and (ii) a decoding method---contrastive search---to encourage diversity while maintaining coherence in the generated text. Extensive experiments and analyses on three benchmarks from two languages demonstrate that our proposed approach outperforms state-of-the-art text generation methods as evaluated by both human and automatic metrics.