NeurIPS 2021 Papers

This study aims to develop bandit algorithms that automatically exploit tendencies of certain environments to improve performance, without any prior knowledge regarding the environments. We first propose an algorithm for combinatorial semi-bandits with a hybrid regret bound that includes two main features: a best-of-three-worlds guarantee and multiple data-dependent regret bounds. The former means that the algorithm will work nearly optimally in all environments in an adversarial setting, a stochastic setting, or a stochastic setting with adversarial corruptions. The latter implies that, even if the environment is far from exhibiting stochastic behavior, the algorithm will perform better as long as the environment is "easy" in terms of certain metrics. The metrics w.r.t. the easiness referred to in this paper include cumulative loss for optimal actions, total quadratic variation of losses, and path-length of a loss sequence. We also show hybrid data-dependent regret bounds for adversarial linear bandits, which include a first path-length regret bound that is tight up to logarithmic factors.

Estimating personalized treatment effects from high-dimensional observational data is essential in situations where experimental designs are infeasible, unethical, or expensive. Existing approaches rely on fitting deep models on outcomes observed for treated and control populations. However, when measuring individual outcomes is costly, as is the case of a tumor biopsy, a sample-efficient strategy for acquiring each result is required. Deep Bayesian active learning provides a framework for efficient data acquisition by selecting points with high uncertainty. However, existing methods bias training data acquisition towards regions of non-overlapping support between the treated and control populations. These are not sample-efficient because the treatment effect is not identifiable in such regions. We introduce causal, Bayesian acquisition functions grounded in information theory that bias data acquisition towards regions with overlapping support to maximize sample efficiency for learning personalized treatment effects. We demonstrate the performance of the proposed acquisition strategies on synthetic and semi-synthetic datasets IHDP and CMNIST and their extensions, which aim to simulate common dataset biases and pathologies.

Copulas are a powerful tool for modeling multivariate distributions as they allow to separately estimate the univariate marginal distributions and the joint dependency structure. However, known parametric copulas offer limited flexibility especially in high dimensions, while commonly used non-parametric methods suffer from the curse of dimensionality. A popular remedy is to construct a tree-based hierarchy of conditional bivariate copulas. In this paper, we propose a flexible, yet conceptually simple alternative based on implicit generative neural networks. The key challenge is to ensure marginal uniformity of the estimated copula distribution. We achieve this by learning a multivariate latent distribution with unspecified marginals but the desired dependency structure. By applying the probability integral transform, we can then obtain samples from the high-dimensional copula distribution without relying on parametric assumptions or the need to find a suitable tree structure. Experiments on synthetic and real data from finance, physics, and image generation demonstrate the performance of this approach.

In facial expression recognition (FER), the uncertainties introduced by inherent noises like ambiguous facial expressions and inconsistent labels raise concerns about the credibility of recognition results. To quantify these uncertainties and achieve good performance under noisy data, we regard uncertainty as a relative concept and propose an innovative uncertainty learning method called Relative Uncertainty Learning (RUL). Rather than assuming Gaussian uncertainty distributions for all datasets, RUL builds an extra branch to learn uncertainty from the relative difficulty of samples by feature mixup. Specifically, we use uncertainties as weights to mix facial features and design an add-up loss to encourage uncertainty learning. It is easy to implement and adds little or no extra computation overhead. Extensive experiments show that RUL outperforms state-of-the-art FER uncertainty learning methods in both real-world and synthetic noisy FER datasets. Besides, RUL also works well on other datasets such as CIFAR and Tiny ImageNet. The code is available at https://github.com/zyh-uaiaaaa/Relative-Uncertainty-Learning.

Fact verification has attracted a lot of attention in the machine learning and natural language processing communities, as it is one of the key methods for detecting misinformation. Existing large-scale benchmarks for this task have focused mostly on textual sources, i.e. unstructured information, and thus ignored the wealth of information available in structured formats, such as tables. In this paper we introduce a novel dataset and benchmark, Fact Extraction and VERification Over Unstructured and Structured information (FEVEROUS), which consists of 87,026 verified claims. Each claim is annotated with evidence in the form of sentences and/or cells from tables in Wikipedia, as well as a label indicating whether this evidence supports, refutes, or does not provide enough information to reach a verdict. Furthermore, we detail our efforts to track and minimize the biases present in the dataset and could be exploited by models, e.g. being able to predict the label without using evidence. Finally, we develop a baseline for verifying claims against text and tables which predicts both the correct evidence and verdict for 18% of the claims.

Given a graph or similarity matrix, we consider the problem of recovering a notion of true distance between the nodes, and so their true positions. We show that this can be accomplished in two steps: matrix factorisation, followed by nonlinear dimension reduction. This combination is effective because the point cloud obtained in the first step lives close to a manifold in which latent distance is encoded as geodesic distance. Hence, a nonlinear dimension reduction tool, approximating geodesic distance, can recover the latent positions, up to a simple transformation. We give a detailed account of the case where spectral embedding is used, followed by Isomap, and provide encouraging experimental evidence for other combinations of techniques.

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In cases where labeled data is scarce, GNNs can be pre-trained on unlabeled molecular data to first learn the general semantic and structural information before being finetuned for specific tasks. However, most existing self-supervised pretraining frameworks for GNNs only focus on node-level or graph-level tasks. These approaches cannot capture the rich information in subgraphs or graph motifs. For example, functional groups (frequently-occurred subgraphs in molecular graphs) often carry indicative information about the molecular properties. To bridge this gap, we propose Motif-based Graph Self-supervised Learning (MGSSL) by introducing a novel self-supervised motif generation framework for GNNs. First, for motif extraction from molecular graphs, we design a molecule fragmentation method that leverages a retrosynthesis-based algorithm BRICS and additional rules for controlling the size of motif vocabulary. Second, we design a general motif-based generative pretraining framework in which GNNs are asked to make topological and label predictions. This generative framework can be implemented in two different ways, i.e., breadth-first or depth-first. Finally, to take the multi-scale information in molecular graphs into consideration, we introduce a multi-level self-supervised pre-training. Extensive experiments on various downstream benchmark tasks show that our methods outperform all state-of-the-art baselines.

We consider the problem of online learning in an episodic Markov decision process, where the reward function is allowed to change between episodes in an adversarial manner and the learner only observes the rewards associated with its actions. We assume that rewards and the transition function can be represented as linear functions in terms of a known low-dimensional feature map, which allows us to consider the setting where the state space is arbitrarily large. We also assume that the learner has a perfect knowledge of the MDP dynamics. Our main contribution is developing an algorithm whose expected regret after $T$ episodes is bounded by $\widetilde{\mathcal{O}}(\sqrt{dHT})$, where $H$ is the number of steps in each episode and $d$ is the dimensionality of the feature map.

In this paper, we explore how we can build upon the data and models of Internet images and use them to adapt to robot vision without requiring any extra labels. We present a framework called Self-supervised Embodied Active Learning (SEAL). It utilizes perception models trained on internet images to learn an active exploration policy. The observations gathered by this exploration policy are labelled using 3D consistency and used to improve the perception model. We build and utilize 3D semantic maps to learn both action and perception in a completely self-supervised manner. The semantic map is used to compute an intrinsic motivation reward for training the exploration policy and for labelling the agent observations using spatio-temporal 3D consistency and label propagation. We demonstrate that the SEAL framework can be used to close the action-perception loop: it improves object detection and instance segmentation performance of a pretrained perception model by just moving around in training environments and the improved perception model can be used to improve Object Goal Navigation.

Humans can easily detect and segment moving objects simply by observing how they move, even without knowledge of object semantics. Inspired by this, we develop a zero-shot unsupervised approach for learning object segmentations. The model comprises two visual pathways: an appearance pathway that segments individual RGB images into coherent object regions, and a motion pathway that predicts the flow vector for each region between consecutive video frames. The two pathways jointly reconstruct a new representation called segment flow. This decoupled representation of appearance and motion is trained in a self-supervised manner to reconstruct one frame from another. When pretrained on an unlabeled video corpus, the model can be useful for a variety of applications, including 1) primary object segmentation from a single image in a zero-shot fashion; 2) moving object segmentation from a video with unsupervised test-time adaptation; 3) image semantic segmentation by supervised fine-tuning on a labeled image dataset. We demonstrate encouraging experimental results on all of these tasks using pretrained models.

It is generally recognized that finite learning rate (LR), in contrast to infinitesimal LR, is important for good generalization in real-life deep nets. Most attempted explanations propose approximating finite-LR SGD with Itô Stochastic Differential Equations (SDEs), but formal justification for this approximation (e.g., Li et al., 2019) only applies to SGD with tiny LR. Experimental verification of the approximation appears computationally infeasible. The current paper clarifies the picture with the following contributions: (a) An efficient simulation algorithm SVAG that provably converges to the conventionally used Itô SDE approximation. (b) A theoretically motivated testable necessary condition for the SDE approximation and its most famous implication, the linear scaling rule (Goyal et al., 2017), to hold. (c) Experiments using this simulation to demonstrate that the previously proposed SDE approximation can meaningfully capture the training and generalization properties of common deep nets.

Distributional shifts between training and target domains may degrade the prediction accuracy of learned models, mainly because these models often learn features that possess only correlation rather than causal relation with the output. Such a correlation, which is known as ``spurious correlation'' statistically, is domain-dependent hence may fail to generalize to unseen domains. To avoid such a spurious correlation, we propose \textbf{La}tent \textbf{C}ausal \textbf{I}nvariance \textbf{M}odels (LaCIM) that specifies the underlying causal structure of the data and the source of distributional shifts, guiding us to pursue only causal factor for prediction. Specifically, the LaCIM introduces a pair of correlated latent factors: (a) causal factor and (b) others, while the extent of this correlation is governed by a domain variable that characterizes the distributional shifts. On the basis of this, we prove that the distribution of observed variables conditioning on latent variables is shift-invariant. Equipped with such an invariance, we prove that the causal factor can be recovered without mixing information from others, which induces the ground-truth predicting mechanism. We propose a Variational-Bayesian-based method to learn this invariance for prediction. The utility of our approach is verified by improved generalization to distributional shifts on various real-world data. Our code is freely available at \url{https://github.com/wubotong/LaCIM}.

Transformers, the de-facto standard for language modeling, have been recently applied for vision tasks. This paper introduces sparse queries for vision transformers to exploit the intrinsic spatial redundancy of natural images and save computational costs. Specifically, we propose a Dynamic Grained Encoder for vision transformers, which can adaptively assign a suitable number of queries to each spatial region. Thus it achieves a fine-grained representation in discriminative regions while keeping high efficiency. Besides, the dynamic grained encoder is compatible with most vision transformer frameworks. Without bells and whistles, our encoder allows the state-of-the-art vision transformers to reduce computational complexity by 40%-60% while maintaining comparable performance on image classification. Extensive experiments on object detection and segmentation further demonstrate the generalizability of our approach. Code is available at https://github.com/StevenGrove/vtpack.

We propose a new sparse Granger-causal learning framework for temporal event data. We focus on a specific class of point processes called the Hawkes process. We begin by pointing out that most of the existing sparse causal learning algorithms for the Hawkes process suffer from a singularity in maximum likelihood estimation. As a result, their sparse solutions can appear only as numerical artifacts. In this paper, we propose a mathematically well-defined sparse causal learning framework based on a cardinality-regularized Hawkes process, which remedies the pathological issues of existing approaches. We leverage the proposed algorithm for the task of instance-wise causal event analysis, where sparsity plays a critical role. We validate the proposed framework with two real use-cases, one from the power grid and the other from the cloud data center management domain.

Extreme multi-label text classification~(XMC) seeks to find relevant labels from an extreme large label collection for a given text input. Many real-world applications can be formulated as XMC problems, such as recommendation systems, document tagging and semantic search. Recently, transformer based XMC methods, such as X-Transformer and LightXML, have shown significant improvement over other XMC methods. Despite leveraging pre-trained transformer models for text representation, the fine-tuning procedure of transformer models on large label space still has lengthy computational time even with powerful GPUs. In this paper, we propose a novel recursive approach, XR-Transformer to accelerate the procedure through recursively fine-tuning transformer models on a series of multi-resolution objectives related to the original XMC objective function. Empirical results show that XR-Transformer takes significantly less training time compared to other transformer-based XMC models while yielding better state-of-the-art results. In particular, on the public Amazon-3M dataset with 3 million labels, XR-Transformer is not only 20x faster than X-Transformer but also improves the Precision@1 from 51% to 54%.

Anderson mixing has been heuristically applied to reinforcement learning (RL) algorithms for accelerating convergence and improving the sampling efficiency of deep RL. Despite its heuristic improvement of convergence, a rigorous mathematical justification for the benefits of Anderson mixing in RL has not yet been put forward. In this paper, we provide deeper insights into a class of acceleration schemes built on Anderson mixing that improve the convergence of deep RL algorithms. Our main results establish a connection between Anderson mixing and quasi-Newton methods and prove that Anderson mixing increases the convergence radius of policy iteration schemes by an extra contraction factor. The key focus of the analysis roots in the fixed-point iteration nature of RL. We further propose a stabilization strategy by introducing a stable regularization term in Anderson mixing and a differentiable, non-expansive MellowMax operator that can allow both faster convergence and more stable behavior. Extensive experiments demonstrate that our proposed method enhances the convergence, stability, and performance of RL algorithms.

A structural equation model (SEM) is an effective framework to reason over causal relationships represented via a directed acyclic graph (DAG). Recent advances have enabled effective maximum-likelihood point estimation of DAGs from observational data. However, a point estimate may not accurately capture the uncertainty in inferring the underlying graph in practical scenarios, wherein the true DAG is non-identifiable and/or the observed dataset is limited. We propose Bayesian Causal Discovery Nets (BCD Nets), a variational inference framework for estimating a distribution over DAGs characterizing a linear-Gaussian SEM. Developing a full Bayesian posterior over DAGs is challenging due to the the discrete and combinatorial nature of graphs. We analyse key design choices for scalable VI over DAGs, such as 1) the parametrization of DAGs via an expressive variational family, 2) a continuous relaxation that enables low-variance stochastic optimization, and 3) suitable priors over the latent variables. We provide a series of experiments on real and synthetic data showing that BCD Nets outperform maximum-likelihood methods on standard causal discovery metrics such as structural Hamming distance in low data regimes.

Aggregating multiple sources of weak supervision (WS) can ease the data-labeling bottleneck prevalent in many machine learning applications, by replacing the tedious manual collection of ground truth labels. Current state of the art approaches that do not use any labeled training data, however, require two separate modeling steps: Learning a probabilistic latent variable model based on the WS sources -- making assumptions that rarely hold in practice -- followed by downstream model training. Importantly, the first step of modeling does not consider the performance of the downstream model. To address these caveats we propose an end-to-end approach for directly learning the downstream model by maximizing its agreement with probabilistic labels generated by reparameterizing previous probabilistic posteriors with a neural network. Our results show improved performance over prior work in terms of end model performance on downstream test sets, as well as in terms of improved robustness to dependencies among weak supervision sources.

Min-max optimization problems (i.e., min-max games) have been attracting a great deal of attention because of their applicability to a wide range of machine learning problems. Although significant progress has been made recently, the literature to date has focused on games with independent strategy sets; little is known about solving games with dependent strategy sets, which can be characterized as min-max Stackelberg games. We introduce two first-order methods that solve a large class of convex-concave min-max Stackelberg games, and show that our methods converge in polynomial time. Min-max Stackelberg games were first studied by Wald, under the posthumous name of Wald’s maximin model, a variant of which is the main paradigm used in robust optimization, which means that our methods can likewise solve many convex robust optimization problems. We observe that the computation of competitive equilibria in Fisher markets also comprises a min-max Stackelberg game. Further, we demonstrate the efficacy and efficiency of our algorithms in practice by computing competitive equilibria in Fisher markets with varying utility structures. Our experiments suggest potential ways to extend our theoretical results, by demonstrating how different smoothness properties can affect the convergence rate of our algorithms.