NeurIPS 2021 Papers

Variational autoencoders model high-dimensional data by positing low-dimensional latent variables that are mapped through a flexible distribution parametrized by a neural network. Unfortunately, variational autoencoders often suffer from posterior collapse: the posterior of the latent variables is equal to its prior, rendering the variational autoencoder useless as a means to produce meaningful representations. Existing approaches to posterior collapse often attribute it to the use of neural networks or optimization issues due to variational approximation. In this paper, we consider posterior collapse as a problem of latent variable non-identifiability. We prove that the posterior collapses if and only if the latent variables are non-identifiable in the generative model. This fact implies that posterior collapse is not a phenomenon specific to the use of flexible distributions or approximate inference. Rather, it can occur in classical probabilistic models even with exact inference, which we also demonstrate. Based on these results, we propose a class of latent-identifiable variational autoencoders, deep generative models which enforce identifiability without sacrificing flexibility. This model class resolves the problem of latent variable non-identifiability by leveraging bijective Brenier maps and parameterizing them with input convex neural networks, without special variational inference objectives or optimization tricks. Across synthetic and real datasets, latent-identifiable variational autoencoders outperform existing methods in mitigating posterior collapse and providing meaningful representations of the data.

We propose a novel approach to interactive theorem-proving (ITP) using deep reinforcement learning. The proposed framework is able to learn proof search strategies as well as tactic and arguments prediction in an end-to-end manner. We formulate the process of ITP as a Markov decision process (MDP) in which each state represents a set of potential derivation paths. This structure allows us to introduce a novel backtracking mechanism which enables the agent to efficiently discard (predicted) dead-end derivations and restart the derivation from promising alternatives. We implement the framework in the HOL theorem prover. Experimental results show that the framework using learned search strategies outperforms existing automated theorem provers (i.e., hammers) available in HOL when evaluated on unseen problems. We further elaborate the role of key components of the framework using ablation studies.

We study efficient distributed algorithms for the fundamental problem of principal component analysis and leading eigenvector computation on the sphere, when the data are randomly distributed among a set of computational nodes. We propose a new quantized variant of Riemannian gradient descent to solve this problem, and prove that the algorithm converges with high probability under a set of necessary spherical-convexity properties. We give bounds on the number of bits transmitted by the algorithm under common initialization schemes, and investigate the dependency on the problem dimension in each case.

Imbalanced datasets are commonplace in modern machine learning problems. The presence of under-represented classes or groups with sensitive attributes results in concerns about generalization and fairness. Such concerns are further exacerbated by the fact that large capacity deep nets can perfectly fit the training data and appear to achieve perfect accuracy and fairness during training, but perform poorly during test. To address these challenges, we propose AutoBalance, a bi-level optimization framework that automatically designs a training loss function to optimize a blend of accuracy and fairness-seeking objectives. Specifically, a lower-level problem trains the model weights, and an upper-level problem tunes the loss function by monitoring and optimizing the desired objective over the validation data. Our loss design enables personalized treatment for classes/groups by employing a parametric cross-entropy loss and individualized data augmentation schemes. We evaluate the benefits and performance of our approach for the application scenarios of imbalanced and group-sensitive classification. Extensive empirical evaluations demonstrate the benefits of AutoBalance over state-of-the-art approaches. Our experimental findings are complemented with theoretical insights on loss function design and the benefits of the train-validation split. All code is available open-source.

The goal of this paper is to characterize Gaussian-Process optimization in the setting where the function domain is large relative to the number of admissible function evaluations, i.e., where it is impossible to find the global optimum. We provide upper bounds on the suboptimality (Bayesian simple regret) of the solution found by optimization strategies that are closely related to the widely used expected improvement (EI) and upper confidence bound (UCB) algorithms. These regret bounds illuminate the relationship between the number of evaluations, the domain size (i.e. cardinality of finite domains / Lipschitz constant of the covariance function in continuous domains), and the optimality of the retrieved function value. In particular, we show that even when the number of evaluations is far too small to find the global optimum, we can find nontrivial function values (e.g. values that achieve a certain ratio with the optimal value).

Recent studies have shown that deep reinforcement learning agents are vulnerable to small adversarial perturbations on the agent's inputs, which raises concerns about deploying such agents in the real world. To address this issue, we propose RADIAL-RL, a principled framework to train reinforcement learning agents with improved robustness against $l_p$-norm bounded adversarial attacks. Our framework is compatible with popular deep reinforcement learning algorithms and we demonstrate its performance with deep Q-learning, A3C and PPO. We experiment on three deep RL benchmarks (Atari, MuJoCo and ProcGen) to show the effectiveness of our robust training algorithm. Our RADIAL-RL agents consistently outperform prior methods when tested against attacks of varying strength and are more computationally efficient to train. In addition, we propose a new evaluation method called Greedy-Worst-Case Reward (GWC) to measure attack agnostic robustness of deep RL agents. We show that GWC can be evaluated efficiently and is a good estimate of the reward under the worst possible sequence of adversarial attacks. All code used for our experiments is available at https://github.com/tuomaso/radial_rl_v2.

There has been rapidly growing interest in meta-learning as a method for increasing the flexibility and sample efficiency of reinforcement learning. One problem in this area of research, however, has been a scarcity of adequate benchmark tasks. In general, the structure underlying past benchmarks has either been too simple to be inherently interesting, or too ill-defined to support principled analysis. In the present work, we introduce a new benchmark for meta-RL research, emphasizing transparency and potential for in-depth analysis as well as structural richness. Alchemy is a 3D video game, implemented in Unity, which involves a latent causal structure that is resampled procedurally from episode to episode, affording structure learning, online inference, hypothesis testing and action sequencing based on abstract domain knowledge. We evaluate a pair of powerful RL agents on Alchemy and present an in-depth analysis of one of these agents. Results clearly indicate a frank and specific failure of meta-learning, providing validation for Alchemy as a challenging benchmark for meta-RL. Concurrent with this report, we are releasing Alchemy as public resource, together with a suite of analysis tools and sample agent trajectories.

Graph neural networks, a popular class of models effective in a wide range of graph-based learning tasks, have been shown to be vulnerable to adversarial attacks. While the majority of the literature focuses on such vulnerability in node-level classification tasks, little effort has been dedicated to analysing adversarial attacks on graph-level classification, an important problem with numerous real-life applications such as biochemistry and social network analysis. The few existing methods often require unrealistic setups, such as access to internal information of the victim models, or an impractically-large number of queries. We present a novel Bayesian optimisation-based attack method for graph classification models. Our method is black-box, query-efficient and parsimonious with respect to the perturbation applied. We empirically validate the effectiveness and flexibility of the proposed method on a wide range of graph classification tasks involving varying graph properties, constraints and modes of attack. Finally, we analyse common interpretable patterns behind the adversarial samples produced, which may shed further light on the adversarial robustness of graph classification models.

We propose a novel cost aggregation network, called Cost Aggregation Transformers (CATs), to find dense correspondences between semantically similar images with additional challenges posed by large intra-class appearance and geometric variations. Cost aggregation is a highly important process in matching tasks, which the matching accuracy depends on the quality of its output. Compared to hand-crafted or CNN-based methods addressing the cost aggregation, in that either lacks robustness to severe deformations or inherit the limitation of CNNs that fail to discriminate incorrect matches due to limited receptive fields, CATs explore global consensus among initial correlation map with the help of some architectural designs that allow us to fully leverage self-attention mechanism. Specifically, we include appearance affinity modeling to aid the cost aggregation process in order to disambiguate the noisy initial correlation maps and propose multi-level aggregation to efficiently capture different semantics from hierarchical feature representations. We then combine with swapping self-attention technique and residual connections not only to enforce consistent matching, but also to ease the learning process, which we find that these result in an apparent performance boost. We conduct experiments to demonstrate the effectiveness of the proposed model over the latest methods and provide extensive ablation studies. Code and trained models are available at https://sunghwanhong.github.io/CATs/.

Partition-based methods are increasingly-used in extreme multi-label classification (XMC) problems due to their scalability to large output spaces (e.g., millions or more). However, existing methods partition the large label space into mutually exclusive clusters, which is sub-optimal when labels have multi-modality and rich semantics. For instance, the label “Apple” can be the fruit or the brand name, which leads to the following research question: can we disentangle these multi-modal labels with non-exclusive clustering tailored for downstream XMC tasks? In this paper, we show that the label assignment problem in partition-based XMC can be formulated as an optimization problem, with the objective of maximizing precision rates. This leads to an efficient algorithm to form flexible and overlapped label clusters, and a method that can alternatively optimizes the cluster assignments and the model parameters for partition-based XMC. Experimental results on synthetic and real datasets show that our method can successfully disentangle multi-modal labels, leading to state-of-the-art (SOTA) results on four XMC benchmarks.

Given a data matrix $X\in \mathbb{R}_+^{m\times n}$ with non-negative entries, a Positive Semidefinite (PSD) factorization of $X$ is a collection of $r \times r$-dimensional PSD matrices $\{A_i\}$ and $\{B_j\}$ satisfying the condition $X_{ij}= \mathrm{tr}(A_i B_j)$ for all $\ i\in [m],\ j\in [n]$. PSD factorizations are fundamentally linked to understanding the expressiveness of semidefinite programs as well as the power and limitations of quantum resources in information theory. The PSD factorization task generalizes the Non-negative Matrix Factorization (NMF) problem in which we seek a collection of $r$-dimensional non-negative vectors $\{a_i\}$ and $\{b_j\}$ satisfying $X_{ij}= a_i^T b_j$, for all $i\in [m],\ j\in [n]$ -- one can recover the latter problem by choosing matrices in the PSD factorization to be diagonal. The most widely used algorithm for computing NMFs of a matrix is the Multiplicative Update algorithm developed by Lee and Seung, in which non-negativity of the updates is preserved by scaling with positive diagonal matrices. In this paper, we describe a non-commutative extension of Lee-Seung's algorithm, which we call the Matrix Multiplicative Update (MMU) algorithm, for computing PSD factorizations. The MMU algorithm ensures that updates remain PSD by congruence scaling with the matrix geometric mean of appropriate PSD matrices, and it retains the simplicity of implementation that the multiplicative update algorithm for NMF enjoys. Building on the Majorization-Minimization framework, we show that under our update scheme the squared loss objective is non-increasing and fixed points correspond to critical points. The analysis relies on a Lieb's Concavity Theorem. Beyond PSD factorizations, we show that the MMU algorithm can be also used as a primitive to calculate block-diagonal PSD factorizations and tensor PSD factorizations. We demonstrate the utility of our method with experiments on real and synthetic data.

According to Complementary Learning Systems (CLS) theory~\cite{mcclelland1995there} in neuroscience, humans do effective \emph{continual learning} through two complementary systems: a fast learning system centered on the hippocampus for rapid learning of the specifics and individual experiences, and a slow learning system located in the neocortex for the gradual acquisition of structured knowledge about the environment. Motivated by this theory, we propose a novel continual learning framework named ``DualNet", which comprises a fast learning system for supervised learning of pattern-separated representation from specific tasks and a slow learning system for unsupervised representation learning of task-agnostic general representation via a Self-Supervised Learning (SSL) technique. The two fast and slow learning systems are complementary and work seamlessly in a holistic continual learning framework. Our extensive experiments on two challenging continual learning benchmarks of CORE50 and miniImageNet show that DualNet outperforms state-of-the-art continual learning methods by a large margin. We further conduct ablation studies of different SSL objectives to validate DualNet's efficacy, robustness, and scalability. Code is publicly available at \url{https://github.com/phquang/DualNet}.

A seminal result in game theory is von Neumann's minmax theorem, which states that zero-sum games admit an essentially unique equilibrium solution. Classical learning results build on this theorem to show that online no-regret dynamics converge to an equilibrium in a time-average sense in zero-sum games. In the past several years, a key research direction has focused on characterizing the transient behavior of such dynamics. General results in this direction show that broad classes of online learning dynamics are cyclic, and formally Poincar\'{e} recurrent, in zero-sum games. We analyze the robustness of these online learning behaviors in the case of periodic zero-sum games with a time-invariant equilibrium. This model generalizes the usual repeated game formulation while also being a realistic and natural model of a repeated competition between players that depends on exogenous environmental variations such as time-of-day effects, week-to-week trends, and seasonality. Interestingly, time-average convergence may fail even in the simplest such settings, in spite of the equilibrium being fixed. In contrast, using novel analysis methods, we show that Poincar\'{e} recurrence provably generalizes despite the complex, non-autonomous nature of these dynamical systems.

This paper studies model-based bandit and reinforcement learning (RL) with nonlinear function approximations. We propose to study convergence to approximate local maxima because we show that global convergence is statistically intractable even for one-layer neural net bandit with a deterministic reward. For both nonlinear bandit and RL, the paper presents a model-based algorithm, Virtual Ascent with Online Model Learner (ViOlin), which provably converges to a local maximum with sample complexity that only depends on the sequential Rademacher complexity of the model class. Our results imply novel global or local regret bounds on several concrete settings such as linear bandit with finite or sparse model class, and two-layer neural net bandit. A key algorithmic insight is that optimism may lead to over-exploration even for two-layer neural net model class. On the other hand, for convergence to local maxima, it suffices to maximize the virtual return if the model can also reasonably predict the gradient and Hessian of the real return.

Due to the high communication cost in distributed and federated learning, methods relying on compressed communication are becoming increasingly popular. Besides, the best theoretically and practically performing gradient-type methods invariably rely on some form of acceleration/momentum to reduce the number of communications (faster convergence), e.g., Nesterov's accelerated gradient descent [31, 32] and Adam [14]. In order to combine the benefits of communication compression and convergence acceleration, we propose a \emph{compressed and accelerated} gradient method based on ANITA [20] for distributed optimization, which we call CANITA. Our CANITA achieves the \emph{first accelerated rate} $O\bigg(\sqrt{\Big(1+\sqrt{\frac{\omega^3}{n}}\Big)\frac{L}{\epsilon}} + \omega\big(\frac{1}{\epsilon}\big)^{\frac{1}{3}}\bigg)$, which improves upon the state-of-the-art non-accelerated rate $O\left((1+\frac{\omega}{n})\frac{L}{\epsilon} + \frac{\omega^2+\omega}{\omega+n}\frac{1}{\epsilon}\right)$ of DIANA [12] for distributed general convex problems, where $\epsilon$ is the target error, $L$ is the smooth parameter of the objective, $n$ is the number of machines/devices, and $\omega$ is the compression parameter (larger $\omega$ means more compression can be applied, and no compression implies $\omega=0$). Our results show that as long as the number of devices $n$ is large (often true in distributed/federated learning), or the compression $\omega$ is not very high, CANITA achieves the faster convergence rate $O\Big(\sqrt{\frac{L}{\epsilon}}\Big)$, i.e., the number of communication rounds is $O\Big(\sqrt{\frac{L}{\epsilon}}\Big)$ (vs. $O\big(\frac{L}{\epsilon}\big)$ achieved by previous works). As a result, CANITA enjoys the advantages of both compression (compressed communication in each round) and acceleration (much fewer communication rounds).

This paper presents a novel image dataset with high intrinsic ambiguity specifically built for evaluating and comparing set-valued classifiers. This dataset, built from the database of Pl@ntnet citizen observatory, consists of 306,146 images covering 1,081 species. We highlight two particular features of the dataset, inherent to the way the images are acquired and to the intrinsic diversity of plants morphology: i) The dataset has a strong class imbalance, meaning that a few species account for most of the images. ii) Many species are visually similar, making identification difficult even for the expert eye. These two characteristics make the present dataset well suited for the evaluation of set-valued classification methods and algorithms. Therefore, we recommend two set-valued evaluation metrics associated with the dataset (mean top-k accuracy and mean average-k accuracy) and we provide the results of a baseline approach based on a deep neural network trained with the cross-entropy loss.

Semantic segmentation requires per-pixel prediction for a given image. Typically, the output resolution of a segmentation network is severely reduced due to the downsampling operations in the CNN backbone. Most previous methods employ upsampling decoders to recover the spatial resolution. Various decoders were designed in the literature. Here, we propose a novel decoder, termed dynamic neural representational decoder (NRD), which is simple yet significantly more efficient. As each location on the encoder's output corresponds to a local patch of the semantic labels, in this work, we represent these local patches of labels with compact neural networks. This neural representation enables our decoder to leverage the smoothness prior in the semantic label space, and thus makes our decoder more efficient. Furthermore, these neural representations are dynamically generated and conditioned on the outputs of the encoder networks. The desired semantic labels can be efficiently decoded from the neural representations, resulting in high-resolution semantic segmentation predictions. We empirically show that our proposed decoder can outperform the decoder in DeeplabV3+ with only $\sim$$30\%$ computational complexity, and achieve competitive performance with the methods using dilated encoders with only $\sim$$15\% $ computation. Experiments on Cityscapes, ADE20K, and Pascal Context demonstrate the effectiveness and efficiency of our proposed method.

Active learning effectively collects data instances for training deep learning models when the labeled dataset is limited and the annotation cost is high. Data augmentation is another effective technique to enlarge the limited amount of labeled instances. The scarcity of labeled dataset leads us to consider the integration of data augmentation and active learning. One possible approach is a pipelined combination, which selects informative instances via the acquisition function and generates virtual instances from the selected instances via augmentation. However, this pipelined approach would not guarantee the informativeness of the virtual instances. This paper proposes Look-Ahead Data Acquisition via augmentation, or LADA framework, that looks ahead the effect of data augmentation in the process of acquisition. LADA jointly considers both 1) unlabeled data instance to be selected and 2) virtual data instance to be generated by data augmentation, to construct the acquisition function. Moreover, to generate maximally informative virtual instances, LADA optimizes the data augmentation policy to maximize the predictive acquisition score, resulting in the proposal of InfoSTN and InfoMixup. The experimental results of LADA show a significant improvement over the recent augmentation and acquisition baselines that were independently applied.

Neural network robustness has become a central topic in machine learning in recent years. Most training algorithms that improve the model's robustness to adversarial and common corruptions also introduce a large computational overhead, requiring as many as ten times the number of forward and backward passes in order to converge. To combat this inefficiency, we propose BulletTrain, a boundary example mining technique to drastically reduce the computational cost of robust training. Our key observation is that only a small fraction of examples are beneficial for improving robustness. BulletTrain dynamically predicts these important examples and optimizes robust training algorithms to focus on the important examples. We apply our technique to several existing robust training algorithms and achieve a 2.2x speed-up for TRADES and MART on CIFAR-10 and a 1.7x speed-up for AugMix on CIFAR-10-C and CIFAR-100-C without any reduction in clean and robust accuracy.