NeurIPS 2020 Papers

We study dropout in two-layer neural networks with rectified linear unit (ReLU) activations. Under mild overparametrization and assuming that the limiting kernel can separate the data distribution with a positive margin, we show that the dropout training with logistic loss achieves $\epsilon$-suboptimality in the test error in $O(1/\epsilon)$ iterations.

Human explanations of high-level decisions are often expressed in terms of key concepts the decisions are based on. In this paper, we study such concept-based explainability for Deep Neural Networks (DNNs). First, we define the notion of \emph{completeness}, which quantifies how sufficient a particular set of concepts is in explaining a model's prediction behavior based on the assumption that complete concept scores are sufficient statistics of the model prediction. Next, we propose a concept discovery method that aims to infer a complete set of concepts that are additionally encouraged to be interpretable, which addresses the limitations of existing methods on concept explanations. To define an importance score for each discovered concept, we adapt game-theoretic notions to aggregate over sets and propose \emph{ConceptSHAP}. Via proposed metrics and user studies, on a synthetic dataset with apriori-known concept explanations, as well as on real-world image and language datasets, we validate the effectiveness of our method in finding concepts that are both complete in explaining the decisions and interpretable.

We provide a static data structure for distance estimation which supports {\it adaptive} queries. Concretely, given a dataset $X = \{x_i\}_{i = 1}^n$ of $n$ points in $\mathbb{R}^d$ and $0 < p \leq 2$, we construct a randomized data structure with low memory consumption and query time which, when later given any query point $q \in \mathbb{R}^d$, outputs a $(1+\varepsilon)$-approximation of $\|q - x_i\|_p$ with high probability for all $i\in[n]$. The main novelty is our data structure's correctness guarantee holds even when the sequence of queries can be chosen adaptively: an adversary is allowed to choose the $j$th query point $q_j$ in a way that depends on the answers reported by the data structure for $q_1,\ldots,q_{j-1}$. Previous randomized Monte Carlo methods do not provide error guarantees in the setting of adaptively chosen queries. Our memory consumption is $\tilde O(nd/\varepsilon^2)$, slightly more than the $O(nd)$ required to store $X$ in memory explicitly, but with the benefit that our time to answer queries is only $\tilde O(\varepsilon^{-2}(n + d))$, much faster than the naive $\Theta(nd)$ time obtained from a linear scan in the case of $n$ and $d$ very large. Here $\tilde O$ hides $\log(nd/\varepsilon)$ factors. We discuss applications to nearest neighbor search and nonparametric estimation. Our method is simple and likely to applicable to other domains: we describe a generic approach for transforming randomized Monte Carlo data structures which do not support adaptive queries to ones that do, and show that for the problem at hand it can be applied to standard nonadaptive solutions to $\ell_p$ norm estimation with negligible overhead in query time and a factor $d$ overhead in memory.

Adaptive attacks have (rightfully) become the de facto standard for evaluating defenses to adversarial examples. We find, however, that typical adaptive evaluations are incomplete. We demonstrate that 13 defenses recently published at ICLR, ICML and NeurIPS---and which illustrate a diverse set of defense strategies---can be circumvented despite attempting to perform evaluations using adaptive attacks.

Understanding the nature of representation in neural networks is a goal shared by neuroscience and machine learning. It is therefore exciting that both fields converge not only on shared questions but also on similar approaches. A pressing question in these areas is understanding how the structure of the representation used by neural networks affects both their generalization, and robustness to perturbations. In this work, we investigate the latter by juxtaposing experimental results regarding the covariance spectrum of neural representations in the mouse V1 (Stringer et al) with artificial neural networks. We use adversarial robustness to probe Stringer et al’s theory regarding the causal role of a 1/n covariance spectrum. We empirically investigate the benefits such a neural code confers in neural networks, and illuminate its role in multi-layer architectures. Our results show that imposing the experimentally observed structure on artificial neural networks makes them more robust to adversarial attacks. Moreover, our findings complement the existing theory relating wide neural networks to kernel methods, by showing the role of intermediate representations.

In real-world decision-making tasks, learning an optimal policy without a trial-and-error process is an appealing challenge. When expert demonstrations are available, imitation learning that mimics expert actions can learn a good policy efficiently. Learning in simulators is another commonly adopted approach to avoid real-world trials-and-errors. However, neither sufficient expert demonstrations nor high-fidelity simulators are easy to obtain. In this work, we investigate policy learning in the condition of a few expert demonstrations and a simulator with misspecified dynamics. Under a mild assumption that local states shall still be partially aligned under a dynamics mismatch, we propose imitation learning with horizon-adaptive inverse dynamics (HIDIL) that matches the simulator states with expert states in a $H$-step horizon and accurately recovers actions based on inverse dynamics policies. In the real environment, HIDIL can effectively derive adapted actions from the matched states. Experiments are conducted in four MuJoCo locomotion environments with modified friction, gravity, and density configurations. Experiment results show that HIDIL achieves significant improvement in terms of performance and stability in all of the real environments, compared with imitation learning methods and transferring methods in reinforcement learning.

When observed decisions depend only on observed features, off-policy policy evaluation (OPE) methods for sequential decision problems can estimate the performance of evaluation policies before deploying them. However, this assumption is frequently violated due to unobserved confounders, unrecorded variables that impact both the decisions and their outcomes. We assess robustness of OPE methods under unobserved confounding by developing worst-case bounds on the performance of an evaluation policy. When unobserved confounders can affect every decision in an episode, we demonstrate that even small amounts of per-decision confounding can heavily bias OPE methods. Fortunately, in a number of important settings found in healthcare, policy-making, and technology, unobserved confounders may directly affect only one of the many decisions made, and influence future decisions/rewards only through the directly affected decision. Under this less pessimistic model of one-decision confounding, we propose an efficient loss-minimization-based procedure for computing worst-case bounds, and prove its statistical consistency. On simulated healthcare examples---management of sepsis and interventions for autistic children---where this is a reasonable model, we demonstrate that our method invalidates non-robust results and provides meaningful certificates of robustness, allowing reliable selection of policies under unobserved confounding.

Off-policy evaluation provides an essential tool for evaluating the effects of different policies or treatments using only observed data. When applied to high-stakes scenarios such as medical diagnosis or financial decision-making, it is essential to provide provably correct upper and lower bounds of the expected reward, not just a classical single point estimate, to the end-users, as executing a poor policy can be very costly. In this work, we propose a provably correct method for obtaining interval bounds for off-policy evaluation in a general continuous setting. The idea is to search for the maximum and minimum values of the expected reward among all the Lipschitz Q-functions that are consistent with the observations, which amounts to solving a constrained optimization problem on a Lipschitz function space. We go on to introduce a Lipschitz value iteration method to monotonically tighten the interval, which is simple yet efficient and provably convergent. We demonstrate the practical efficiency of our method on a range of benchmarks.

Learning from Observations (LfO) is a practical reinforcement learning scenario from which many applications can benefit through the reuse of incomplete resources. Compared to conventional imitation learning (IL), LfO is more challenging because of the lack of expert action guidance. In both conventional IL and LfO, distribution matching is at the heart of their foundation. Traditional distribution matching approaches are sample-costly which depend on on-policy transitions for policy learning. Towards sample-efficiency, some off-policy solutions have been proposed, which, however, either lack comprehensive theoretical justifications or depend on the guidance of expert actions. In this work, we propose a sample-efficient LfO approach which enables off-policy optimization in a principled manner. To further accelerate the learning procedure, we regulate the policy update with an inverse action model, which assists distribution matching from the perspective of mode-covering. Extensive empirical results on challenging locomotion tasks indicate that our approach is comparable with state-of-the-art in terms of both sample-efficiency and asymptotic performance.

The recently proposed distribution correction estimation (DICE) family of estimators has advanced the state of the art in off-policy evaluation from behavior-agnostic data. While these estimators all perform some form of stationary distribution correction, they arise from different derivations and objective functions. In this paper, we unify these estimators as regularized Lagrangians of the same linear program. The unification allows us to expand the space of DICE estimators to new alternatives that demonstrate improved performance. More importantly, by analyzing the expanded space of estimators both mathematically and empirically we find that dual solutions offer greater flexibility in navigating the tradeoff between optimization stability and estimation bias, and generally provide superior estimates in practice.

We consider the evaluation and training of a new policy for the evaluation data by using the historical data obtained from a different policy. The goal of off-policy evaluation (OPE) is to estimate the expected reward of a new policy over the evaluation data, and that of off-policy learning (OPL) is to find a new policy that maximizes the expected reward over the evaluation data. Although the standard OPE and OPL assume the same distribution of covariate between the historical and evaluation data, there often exists a problem of a covariate shift,i.e., the distribution of the covariate of the historical data is different from that of the evaluation data. In this paper, we derive the efficiency bound of OPE under a covariate shift. Then, we propose doubly robust and efficient estimators for OPE and OPL under a covariate shift by using an estimator of the density ratio between the distributions of the historical and evaluation data. We also discuss other possible estimators and compare their theoretical properties. Finally, we confirm the effectiveness of the proposed estimators through experiments.

We present a new paradigm for Neural ODE algorithms, called ODEtoODE, where time-dependent parameters of the main flow evolve according to a matrix flow on the orthogonal group O(d). This nested system of two flows, where the parameter-flow is constrained to lie on the compact manifold, provides stability and effectiveness of training and solves the gradient vanishing-explosion problem which is intrinsically related to training deep neural network architectures such as Neural ODEs. Consequently, it leads to better downstream models, as we show on the example of training reinforcement learning policies with evolution strategies, and in the supervised learning setting, by comparing with previous SOTA baselines. We provide strong convergence results for our proposed mechanism that are independent of the width of the network, supporting our empirical studies. Our results show an intriguing connection between the theory of deep neural networks and the field of matrix flows on compact manifolds.

Learning object-centric representations of complex scenes is a promising step towards enabling efficient abstract reasoning from low-level perceptual features. Yet, most deep learning approaches learn distributed representations that do not capture the compositional properties of natural scenes. In this paper, we present the Slot Attention module, an architectural component that interfaces with perceptual representations such as the output of a convolutional neural network and produces a set of task-dependent abstract representations which we call slots. These slots are exchangeable and can bind to any object in the input by specializing through a competitive procedure over multiple rounds of attention. We empirically demonstrate that Slot Attention can extract object-centric representations that enable generalization to unseen compositions when trained on unsupervised object discovery and supervised property prediction tasks.

This work studies the problem of object goal navigation which involves navigating to an instance of the given object category in unseen environments. End-to-end learning-based navigation methods struggle at this task as they are ineffective at exploration and long-term planning. We propose a modular system called, `Goal-Oriented Semantic Exploration' which builds an episodic semantic map and uses it to explore the environment efficiently based on the goal object category. Empirical results in visually realistic simulation environments show that the proposed model outperforms a wide range of baselines including end-to-end learning-based methods as well as modular map-based methods and led to the winning entry of the CVPR-2020 Habitat ObjectNav Challenge. Ablation analysis indicates that the proposed model learns semantic priors of the relative arrangement of objects in a scene, and uses them to explore efficiently. Domain-agnostic module design allows us to transfer our model to a mobile robot platform and achieve similar performance for object goal navigation in the real-world.

We present an optimal transport framework for learning topics from textual data. While the celebrated Latent Dirichlet allocation (LDA) topic model and its variants have been applied to many disciplines, they mainly focus on word-occurrences and neglect to incorporate semantic regularities in language. Even though recent works have tried to exploit the semantic relationship between words to bridge this gap, however, these models which are usually extensions of LDA or Dirichlet Multinomial mixture (DMM) are tailored to deal effectively with either regular or short documents. The optimal transport distance provides an appealing tool to incorporate the geometry of word semantics into it. Moreover, recent developments on efficient computation of optimal transport distance also promote its application in topic modeling. In this paper we ground on optimal transport theory to naturally exploit the geometric structures of semantically related words in embedding spaces which leads to more interpretable learned topics. Comprehensive experiments illustrate that the proposed framework outperforms competitive approaches in terms of topic coherence on assorted text corpora which include both long and short documents. The representation of learned topic also leads to better accuracy on classification downstream tasks, which is considered as an extrinsic evaluation.

We propose a few-shot learning method for detecting out-of-distribution (OOD) samples from classes that are unseen during training while classifying samples from seen classes using only a few labeled examples. For detecting unseen classes while generalizing to new samples of known classes, we synthesize fake samples, i.e., OOD samples, but that resemble in-distribution samples, and use them along with real samples. Our approach is based on an extension of model-agnostic meta learning (MAML) and is denoted as OOD-MAML, which not only learns a model initialization but also the initial fake samples across tasks. The learned initial fake samples can be used to quickly adapt to new tasks to form task-specific fake samples with only one or a few gradient update steps using MAML. For testing, OOD-MAML converts a K-shot N-way classification task into N sub-tasks of K-shot OOD detection with respect to each class. The joint analysis of N sub-tasks facilitates simultaneous classification and OOD detection and, furthermore, offers an advantage, in that it does not require re-training when the number of classes for a test task differs from that for training tasks; it is sufficient to simply assume as many sub-tasks as the number of classes for the test task. We also demonstrate the effective performance of OOD-MAML over benchmark datasets.

Recently, Transformer networks have redefined the state of the art in many NLP tasks. However, these models suffer from quadratic computational cost in the input sequence length $n$ to compute pairwise attention in each layer. This has prompted recent research into sparse Transformers that sparsify the connections in the attention layers. While empirically promising for long sequences, fundamental questions remain unanswered: Can sparse Transformers approximate any arbitrary sequence-to-sequence function, similar to their dense counterparts? How does the sparsity pattern and the sparsity level affect their performance? In this paper, we address these questions and provide a unifying framework that captures existing sparse attention models. We propose sufficient conditions under which we prove that a sparse attention model can universally approximate any sequence-to-sequence function. Surprisingly, our results show that sparse Transformers with only $O(n)$ connections per attention layer can approximate the same function class as the dense model with $n^2$ connections. Lastly, we present experiments comparing different patterns/levels of sparsity on standard NLP tasks.

We present a deep learning algorithm for the numerical solution of parametric families of high-dimensional linear Kolmogorov partial differential equations (PDEs). Our method is based on reformulating the numerical approximation of a whole family of Kolmogorov PDEs as a single statistical learning problem using the Feynman-Kac formula. Successful numerical experiments are presented, which empirically confirm the functionality and efficiency of our proposed algorithm in the case of heat equations and Black-Scholes option pricing models parametrized by affine-linear coefficient functions. We show that a single deep neural network trained on simulated data is capable of learning the solution functions of an entire family of PDEs on a full space-time region. Most notably, our numerical observations and theoretical results also demonstrate that the proposed method does not suffer from the curse of dimensionality, distinguishing it from almost all standard numerical methods for PDEs.

We present a new approach for efficient exploration which leverages a low-dimensional encoding of the environment learned with a combination of model-based and model-free objectives. Our approach uses intrinsic rewards that are based on the distance of nearest neighbors in the low dimensional representational space to gauge novelty. We then leverage these intrinsic rewards for sample-efficient exploration with planning routines in representational space for hard exploration tasks with sparse rewards. One key element of our approach is the use of information theoretic principles to shape our representations in a way so that our novelty reward goes beyond pixel similarity. We test our approach on a number of maze tasks, as well as a control problem and show that our exploration approach is more sample-efficient compared to strong baselines.