NeurIPS 2020 论文列表

Perturbations targeting the graph structure have proven to be extremely effective in reducing the performance of Graph Neural Networks (GNNs), and traditional defenses such as adversarial training do not seem to be able to improve robustness. This work is motivated by the observation that adversarially injected edges effectively can be viewed as additional samples to a node's neighborhood aggregation function, which results in distorted aggregations accumulating over the layers. Conventional GNN aggregation functions, such as a sum or mean, can be distorted arbitrarily by a single outlier. We propose a robust aggregation function motivated by the field of robust statistics. Our approach exhibits the largest possible breakdown point of 0.5, which means that the bias of the aggregation is bounded as long as the fraction of adversarial edges of a node is less than 50%. Our novel aggregation function, Soft Medoid, is a fully differentiable generalization of the Medoid and therefore lends itself well for end-to-end deep learning. Equipping a GNN with our aggregation improves the robustness with respect to structure perturbations on Cora ML by a factor of 3 (and 5.5 on Citeseer) and by a factor of 8 for low-degree nodes.

Learning expressive probabilistic models correctly describing the data is a ubiquitous problem in machine learning. A popular approach for solving it is mapping the observations into a representation space with a simple joint distribution, which can typically be written as a product of its marginals — thus drawing a connection with the field of nonlinear independent component analysis. Deep density models have been widely used for this task, but their maximum likelihood based training requires estimating the log-determinant of the Jacobian and is computationally expensive, thus imposing a trade-off between computation and expressive power. In this work, we propose a new approach for exact training of such neural networks. Based on relative gradients, we exploit the matrix structure of neural network parameters to compute updates efficiently even in high-dimensional spaces; the computational cost of the training is quadratic in the input size, in contrast with the cubic scaling of naive approaches. This allows fast training with objective functions involving the log-determinant of the Jacobian, without imposing constraints on its structure, in stark contrast to autoregressive normalizing flows.

Existing object detection frameworks are usually built on a single format of object/part representation, i.e., anchor/proposal rectangle boxes in RetinaNet and Faster R-CNN, center points in FCOS and RepPoints, and corner points in CornerNet. While these different representations usually drive the frameworks to perform well in different aspects, e.g., better classification or finer localization, it is in general difficult to combine these representations in a single framework to make good use of each strength, due to the heterogeneous or non-grid feature extraction by different representations. This paper presents an attention-based decoder module similar as that in Transformer~\cite{vaswani2017attention} to bridge other representations into a typical object detector built on a single representation format, in an end-to-end fashion. The other representations act as a set of \emph{key} instances to strengthen the main \emph{query} representation features in the vanilla detectors. Novel techniques are proposed towards efficient computation of the decoder module, including a \emph{key sampling} approach and a \emph{shared location embedding} approach. The proposed module is named \emph{bridging visual representations} (BVR). It can perform in-place and we demonstrate its broad effectiveness in bridging other representations into prevalent object detection frameworks, including RetinaNet, Faster R-CNN, FCOS and ATSS, where about $1.5\sim3.0$ AP improvements are achieved. In particular, we improve a state-of-the-art framework with a strong backbone by about $2.0$ AP, reaching $52.7$ AP on COCO test-dev. The resulting network is named RelationNet++. The code is available at \url{https://github.com/microsoft/RelationNet2}.

Understanding spatial relations (e.g., laptop on table) in visual input is important for both humans and robots. Existing datasets are insufficient as they lack large-scale, high-quality 3D ground truth information, which is critical for learning spatial relations. In this paper, we fill this gap by constructing Rel3D: the first large-scale, human-annotated dataset for grounding spatial relations in 3D. Rel3D enables quantifying the effectiveness of 3D information in predicting spatial relations on large-scale human data. Moreover, we propose minimally contrastive data collection---a novel crowdsourcing method for reducing dataset bias. The 3D scenes in our dataset come in minimally contrastive pairs: two scenes in a pair are almost identical, but a spatial relation holds in one and fails in the other. We empirically validate that minimally contrastive examples can diagnose issues with current relation detection models as well as lead to sample-efficient training. Code and data are available at https://github.com/princeton-vl/Rel3D.

Value function approximation has demonstrated phenomenal empirical success in reinforcement learning (RL). Nevertheless, despite a handful of recent progress on developing theory for RL with linear function approximation, the understanding of \emph{general} function approximation schemes largely remains missing. In this paper, we establish the first provably efficient RL algorithm with general value function approximation. We show that if the value functions admit an approximation with a function class $\mathcal{F}$, our algorithm achieves a regret bound of $\widetilde{O}(\mathrm{poly}(dH)\sqrt{T})$ where $d$ is a complexity measure of $\mathcal{F}$ that depends on the eluder dimension~[Russo and Van Roy, 2013] and log-covering numbers, $H$ is the planning horizon, and $T$ is the number interactions with the environment. Our theory generalizes the linear MDP assumption to general function classes. Moreover, our algorithm is model-free and provides a framework to justify the effectiveness of algorithms used in practice.

We study RL in the tabular MDP setting where the agent receives additional observations per step in the form of transitions samples. Such additional observations can be provided in many tasks by auxiliary sensors or by leveraging prior knowledge about the environment (e.g., when certain actions yield similar outcome). We formalize this setting using a feedback graph over state-action pairs and show that model-based algorithms can incorporate additional observations for more sample-efficient learning. We give a regret bound that predominantly depends on the size of the maximum acyclic subgraph of the feedback graph, in contrast with a polynomial dependency on the number of states and actions in the absence of side observations. Finally, we highlight fundamental challenges for leveraging a small dominating set of the feedback graph, as compared to the well-studied bandit setting, and propose a new algorithm that can use such a dominating set to learn a near-optimal policy faster.

Value-function-based methods have long played an important role in reinforcement learning. However, finding the best next action given a value function of arbitrary complexity is nontrivial when the action space is too large for enumeration. We develop a framework for value-function-based deep reinforcement learning with a combinatorial action space, in which the action selection problem is explicitly formulated as a mixed-integer optimization problem. As a motivating example, we present an application of this framework to the capacitated vehicle routing problem (CVRP), a combinatorial optimization problem in which a set of locations must be covered by a single vehicle with limited capacity. On each instance, we model an action as the construction of a single route, and consider a deterministic policy which is improved through a simple policy iteration algorithm. Our approach is competitive with other reinforcement learning methods and achieves an average gap of 1.7% with state-of-the-art OR methods on standard library instances of medium size.

Learning from visual observations is a fundamental yet challenging problem in Reinforcement Learning (RL). Although algorithmic advances combined with convolutional neural networks have proved to be a recipe for success, current methods are still lacking on two fronts: (a) data-efficiency of learning and (b) generalization to new environments. To this end, we present Reinforcement Learning with Augmented Data (RAD), a simple plug-and-play module that can enhance most RL algorithms. We perform the first extensive study of general data augmentations for RL on both pixel-based and state-based inputs, and introduce two new data augmentations - random translate and random amplitude scale. We show that augmentations such as random translate, crop, color jitter, patch cutout, random convolutions, and amplitude scale can enable simple RL algorithms to outperform complex state-of-the-art methods across common benchmarks. RAD sets a new state-of-the-art in terms of data-efficiency and final performance on the DeepMind Control Suite benchmark for pixel-based control as well as OpenAI Gym benchmark for state-based control. We further demonstrate that RAD significantly improves test-time generalization over existing methods on several OpenAI ProcGen benchmarks.

We study reinforcement learning in non-episodic factored Markov decision processes (FMDPs). We propose two near-optimal and oracle-efficient algorithms for FMDPs. Assuming oracle access to an FMDP planner, they enjoy a Bayesian and a frequentist regret bound respectively, both of which reduce to the near-optimal bound $O(DS\sqrt{AT})$ for standard non-factored MDPs. We propose a tighter connectivity measure, factored span, for FMDPs and prove a lower bound that depends on the factored span rather than the diameter $D$. In order to decrease the gap between lower and upper bounds, we propose an adaptation of the REGAL.C algorithm whose regret bound depends on the factored span. Our oracle-efficient algorithms outperform previously proposed near-optimal algorithms on computer network administration simulations.

Many real-world sequential decision problems involve multiple action variables whose control frequencies are different, such that actions take their effects at different periods. While these problems can be formulated with the notion of multiple action persistences in factored-action MDP (FA-MDP), it is non-trivial to solve them efficiently since an action-persistent policy constructed from a stationary policy can be arbitrarily suboptimal, rendering solution methods for the standard FA-MDPs hardly applicable. In this paper, we formalize the problem of multiple control frequencies in RL and provide its efficient solution method. Our proposed method, Action-Persistent Policy Iteration (AP-PI), provides a theoretical guarantee on the convergence to an optimal solution while incurring only a factor of $|A|$ increase in time complexity during policy improvement step, compared to the standard policy iteration for FA-MDPs. Extending this result, we present Action-Persistent Actor-Critic (AP-AC), a scalable RL algorithm for high-dimensional control tasks. In the experiments, we demonstrate that AP-AC significantly outperforms the baselines on several continuous control tasks and a traffic control simulation, which highlights the effectiveness of our method that directly optimizes the periodic non-stationary policy for tasks with multiple control frequencies.

A major challenge in the pharmaceutical industry is to design novel molecules with specific desired properties, especially when the property evaluation is costly. Here, we propose MNCE-RL, a graph convolutional policy network for molecular optimization with molecular neighborhood-controlled embedding grammars through reinforcement learning. We extend the original neighborhood-controlled embedding grammars to make them applicable to molecular graph generation and design an efficient algorithm to infer grammatical production rules from given molecules. The use of grammars guarantees the validity of the generated molecular structures. By transforming molecular graphs to parse trees with the inferred grammars, the molecular structure generation task is modeled as a Markov decision process where a policy gradient strategy is utilized. In a series of experiments, we demonstrate that our approach achieves state-of-the-art performance in a diverse range of molecular optimization tasks and exhibits significant superiority in optimizing molecular properties with a limited number of property evaluations.

In many machine learning problems the output should not depend on the order of the inputs. Such ``permutation invariant'' functions have been studied extensively recently. Here we argue that temporal architectures such as RNNs are highly relevant for such problems, despite the inherent dependence of RNNs on order. We show that RNNs can be regularized towards permutation invariance, and that this can result in compact models, as compared to non-recursive architectures. Existing solutions (e.g., DeepSets) mostly suggest restricting the learning problem to hypothesis classes which are permutation invariant by design. Our approach of enforcing permutation invariance via regularization gives rise to learning functions which are "semi permutation invariant", e.g. invariant to some permutations and not to others. Our approach relies on a novel form of stochastic regularization. We demonstrate that our method is beneficial compared to existing permutation invariant methods on synthetic and real world datasets.

Most of the work on interpretable machine learning has focused on designing either inherently interpretable models, which typically trade-off accuracy for interpretability, or post-hoc explanation systems, whose explanation quality can be unpredictable. Our method, ExpO, is a hybridization of these approaches that regularizes a model for explanation quality at training time. Importantly, these regularizers are differentiable, model agnostic, and require no domain knowledge to define. We demonstrate that post-hoc explanations for ExpO-regularized models have better explanation quality, as measured by the common fidelity and stability metrics. We verify that improving these metrics leads to significantly more useful explanations with a user study on a realistic task.

Our understanding of learning input-output relationships with neural nets has improved rapidly in recent years, but little is known about the convergence of the underlying representations, even in the simple case of linear autoencoders (LAEs). We show that when trained with proper regularization, LAEs can directly learn the optimal representation -- ordered, axis-aligned principal components. We analyze two such regularization schemes: non-uniform L2 regularization and a deterministic variant of nested dropout [Rippel et al, ICML' 2014]. Though both regularization schemes converge to the optimal representation, we show that this convergence is slow due to ill-conditioning that worsens with increasing latent dimension. We show that the inefficiency of learning the optimal representation is not inevitable -- we present a simple modification to the gradient descent update that greatly speeds up convergence empirically.

This paper proposes a theoretical analysis of recommendation systems in an online setting, where items are sequentially recommended to users over time. In each round, a user, randomly picked from a population of $m$ users, arrives. The decision-maker observes the user and selects an item from a catalogue of $n$ items. Importantly, an item cannot be recommended twice to the same user. The probabilities that a user likes each item are unknown, and the performance of the recommendation algorithm is captured through its regret, considering as a reference an Oracle algorithm aware of these probabilities. We investigate various structural assumptions on these probabilities: we derive for each of them regret lower bounds, and devise algorithms achieving these limits. Interestingly, our analysis reveals the relative weights of the different components of regret: the component due to the constraint of not presenting the same item twice to the same user, that due to learning the chances users like items, and finally that arising when learning the underlying structure.

In online convex optimization (OCO), Lipschitz continuity of the functions is commonly assumed in order to obtain sublinear regret. Moreover, many algorithms have only logarithmic regret when these functions are also strongly convex. Recently, researchers from convex optimization proposed the notions of

We investigate the problem of regression where one is allowed to abstain from predicting. We refer to this framework as regression with reject option as an extension of classification with reject option. In this context, we focus on the case where the rejection rate is fixed and derive the optimal rule which relies on thresholding the conditional variance function. We provide a semi-supervised estimation procedure of the optimal rule involving two datasets: a first labeled dataset is used to estimate both regression function and conditional variance function while a second unlabeled dataset is exploited to calibrate the desired rejection rate. The resulting predictor with reject option is shown to be almost as good as the optimal predictor with reject option both in terms of risk and rejection rate. We additionally apply our methodology with kNN algorithm and establish rates of convergence for the resulting kNN predictor under mild conditions. Finally, a numerical study is performed to illustrate the benefit of using the proposed procedure.

We study how to learn a policy with compositional generalizability. We propose a two-stage framework, which refactorizes a high-reward teacher policy into a generalizable student policy with strong inductive bias. Particularly, we implement an object-centric GNN-based student policy, whose input objects are learned from images through self-supervised learning. Empirically, we evaluate our approach on four difficult tasks that require compositional generalizability, and achieve superior performance compared to baselines.

We study the problem of reducing adversarially robust learning to standard PAC learning, i.e. the complexity of learning adversarially robust predictors using access to only a black-box non-robust learner. We give a reduction that can robustly learn any hypothesis class C using any non-robust learner A for C. The number of calls to A depends logarithmically on the number of allowed adversarial perturbations per example, and we give a lower bound showing this is unavoidable.