NeurIPS 2020 论文列表

Over-parametrization is an important technique in training neural networks. In both theory and practice, training a larger network allows the optimization algorithm to avoid bad local optimal solutions. In this paper we study a closely related tensor decomposition problem: given an $l$-th order tensor in $(R^d)^{\otimes l}$ of rank $r$ (where $r\ll d$), can variants of gradient descent find a rank $m$ decomposition where $m > r$? We show that in a lazy training regime (similar to the NTK regime for neural networks) one needs at least $m = \Omega(d^{l-1})$, while a variant of gradient descent can find an approximate tensor when $m = O^*(r^{2.5l}\log d)$. Our results show that gradient descent on over-parametrized objective could go beyond the lazy training regime and utilize certain low-rank structure in the data.

As predictive models are increasingly being deployed in high-stakes decision-making, there has been a lot of interest in developing algorithms which can provide recourses to affected individuals. While developing such tools is important, it is even more critical to analyze and interpret a predictive model, and vet it thoroughly to ensure that the recourses it offers are meaningful and non-discriminatory before it is deployed in the real world. To this end, we propose a novel model agnostic framework called Actionable Recourse Summaries (AReS) to construct global counterfactual explanations which provide an interpretable and accurate summary of recourses for the entire population. We formulate a novel objective which simultaneously optimizes for correctness of the recourses and interpretability of the explanations, while minimizing overall recourse costs across the entire population. More specifically, our objective enables us to learn, with optimality guarantees on recourse correctness, a small number of compact rule sets each of which capture recourses for well defined subpopulations within the data. We also demonstrate theoretically that several of the prior approaches proposed to generate recourses for individuals are special cases of our framework. Experimental evaluation with real world datasets and user studies demonstrate that our framework can provide decision makers with a comprehensive overview of recourses corresponding to any black box model, and consequently help detect undesirable model biases and discrimination.

We investigate the representation power of graph neural networks in the semi-supervised node classification task under heterophily or low homophily, i.e., in networks where connected nodes may have different class labels and dissimilar features. Many popular GNNs fail to generalize to this setting, and are even outperformed by models that ignore the graph structure (e.g., multilayer perceptrons). Motivated by this limitation, we identify a set of key designs—ego- and neighbor-embedding separation, higher-order neighborhoods, and combination of intermediate representations—that boost learning from the graph structure under heterophily. We combine them into a graph neural network, H2GCN, which we use as the base method to empirically evaluate the effectiveness of the identified designs. Going beyond the traditional benchmarks with strong homophily, our empirical analysis shows that the identified designs increase the accuracy of GNNs by up to 40% and 27% over models without them on synthetic and real networks with heterophily, respectively, and yield competitive performance under homophily.

Incorporating relational reasoning into neural networks has greatly expanded their capabilities and scope. One defining trait of relational reasoning is that it operates on a set of entities, as opposed to standard vector representations. Existing end-to-end approaches for relational reasoning typically extract entities from inputs by directly interpreting the latent feature representations as a set. We show that these approaches do not respect set permutational invariance and thus have fundamental representational limitations. To resolve this limitation, we propose a simple and general network module called Set Refiner Network (SRN). We first use synthetic image experiments to demonstrate how our approach effectively decomposes objects without explicit supervision. Then, we insert our module into existing relational reasoning models and show that respecting set invariance leads to substantial gains in prediction performance and robustness on several relational reasoning tasks. Code can be found at github.com/CUAI/BetterSetRepresentations.

We provide online convex optimization algorithms that guarantee improved full-matrix regret bounds. These algorithms extend prior work in several ways. First, we seamlessly allow for the incorporation of constraints without requiring unknown oracle-tuning for any learning rate parameters. Second, we improve the regret of the full-matrix AdaGrad algorithm by suggesting a better learning rate value and showing how to tune the learning rate to this value on-the-fly. Third, all our bounds are obtained via a general framework for constructing regret bounds that depend on an arbitrary sequence of norms.

Recently significant progress has been made in pedestrian detection, but it remains challenging to achieve high performance in occluded and crowded scenes. It could be mostly attributed to the widely used representation of pedestrians, i.e., 2Daxis-aligned bounding box, which just describes the approximate location and size of the object. Bounding box models the object as a uniform distribution within the boundary, making pedestrians indistinguishable in occluded and crowded scenes due to much noise. To eliminate the problem, we propose a novel representation based on 2D beta distribution, named Beta Representation. It pictures a pedestrianby explicitly constructing the relationship between full-body and visible boxes, and emphasizes the center of visual mass by assigning different probability valuesto pixels. As a result, Beta Representation is much better for distinguishing highly-overlapped instances in crowded scenes with a new NMS strategy named BetaNMS. What’s more, to fully exploit Beta Representation, a novel pipeline Beta R-CNN equipped with BetaHead and BetaMask is proposed, leading to high detection performance in occluded and crowded scenes.

One of the fundamental problems in Artificial Intelligence is to perform complex multi-hop logical reasoning over the facts captured by a knowledge graph (KG). This problem is challenging, because KGs can be massive and incomplete. Recent approaches embed KG entities in a low dimensional space and then use these embeddings to find the answer entities. However, it has been an outstanding challenge of how to handle arbitrary first-order logic (FOL) queries as present methods are limited to only a subset of FOL operators. In particular, the negation operator is not supported. An additional limitation of present methods is also that they cannot naturally model uncertainty. Here, we present BetaE, a probabilistic embedding framework for answering arbitrary FOL queries over KGs. BetaE is the first method that can handle a complete set of first-order logical operations: conjunction ($\wedge$), disjunction ($\vee$), and negation ($\neg$). A key insight of BetaE is to use probabilistic distributions with bounded support, specifically the Beta distribution, and embed queries/entities as distributions, which as a consequence allows us to also faithfully model uncertainty. Logical operations are performed in the embedding space by neural operators over the probabilistic embeddings. We demonstrate the performance of BetaE on answering arbitrary FOL queries on three large, incomplete KGs. While being more general, BetaE also increases relative performance by up to 25.4% over the current state-of-the-art KG reasoning methods that can only handle conjunctive queries without negation.

Saliency methods are used extensively to highlight the importance of input features in model predictions. These methods are mostly used in vision and language tasks, and their applications to time series data is relatively unexplored. In this paper, we set out to extensively compare the performance of various saliency-based interpretability methods across diverse neural architectures, including Recurrent Neural Network, Temporal Convolutional Networks, and Transformers in a new benchmark of synthetic time series data. We propose and report multiple metrics to empirically evaluate the performance of saliency methods for detecting feature importance over time using both precision (i.e., whether identified features contain meaningful signals) and recall (i.e., the number of features with signal identified as important). Through several experiments, we show that (i) in general, network architectures and saliency methods fail to reliably and accurately identify feature importance over time in time series data, (ii) this failure is mainly due to the conflation of time and feature domains, and (iii) the quality of saliency maps can be improved substantially by using our proposed two-step temporal saliency rescaling (TSR) approach that first calculates the importance of each time step before calculating the importance of each feature at a time step.

We consider the task of solving generic inverse problems, where one wishes to determine the hidden parameters of a natural system that will give rise to a particular set of measurements. Recently many new approaches based upon deep learning have arisen, generating promising results. We conceptualize these models as different schemes for efficiently, but randomly, exploring the space of possible inverse solutions. As a result, the accuracy of each approach should be evaluated as a function of time rather than a single estimated solution, as is often done now. Using this metric, we compare several state-of-the-art inverse modeling approaches on four benchmark tasks: two existing tasks, a new 2-dimensional sinusoid task, and a challenging modern task of meta-material design. Finally, inspired by our conception of the inverse problem, we explore a simple solution that uses a deep neural network as a surrogate (i.e., approximation) for the forward model, and then uses backpropagation with respect to the model input to search for good inverse solutions. Variations of this approach - which we term the neural adjoint (NA) - have been explored recently on specific problems, and here we evaluate it comprehensively on our benchmark. We find that the addition of a simple novel loss term - which we term the boundary loss - dramatically improves the NA’s performance, and it consequentially achieves the best (or nearly best) performance in all of our benchmark scenarios.

This work introduces macro-action discovery using value-of-information (VoI) for robust and efficient planning in partially observable Markov decision processes (POMDPs). POMDPs are a powerful framework for planning under uncertainty. Previous approaches have used high-level macro-actions within POMDP policies to reduce planning complexity. However, macro-action design is often heuristic and rarely comes with performance guarantees. Here, we present a method for extracting belief-dependent, variable-length macro-actions directly from a low-level POMDP model. We construct macro-actions by chaining sequences of open-loop actions together when the task-specific value of information (VoI) --- the change in expected task performance caused by observations in the current planning iteration --- is low. Importantly, we provide performance guarantees on the resulting VoI macro-action policies in the form of bounded regret relative to the optimal policy. In simulated tracking experiments, we achieve higher reward than both closed-loop and hand-coded macro-action baselines, selectively using VoI macro-actions to reduce planning complexity while maintaining near-optimal task performance.

Learned neural solvers have successfully been used to solve combinatorial optimization and decision problems. More general counting variants of these problems, however, are still largely solved with hand-crafted solvers. To bridge this gap, we introduce belief propagation neural networks (BPNNs), a class of parameterized operators that operate on factor graphs and generalize Belief Propagation (BP). In its strictest form, a BPNN layer (BPNN-D) is a learned iterative operator that provably maintains many of the desirable properties of BP for any choice of the parameters. Empirically, we show that by training BPNN-D learns to perform the task better than the original BP: it converges 1.7x faster on Ising models while providing tighter bounds. On challenging model counting problems, BPNNs compute estimates 100's of times faster than state-of-the-art handcrafted methods, while returning an estimate of comparable quality.

We formulate the problem of neural network optimization as Bayesian filtering, where the observations are backpropagated gradients. While neural network optimization has previously been studied using natural gradient methods which are closely related to Bayesian inference, they were unable to recover standard optimizers such as Adam and RMSprop with a root-mean-square gradient normalizer, instead getting a mean-square normalizer. To recover the root-mean-square normalizer, we find it necessary to account for the temporal dynamics of all the other parameters as they are optimized. The resulting optimizer, AdaBayes, adaptively transitions between SGD-like and Adam-like behaviour, automatically recovers AdamW, a state of the art variant of Adam with decoupled weight decay, and has generalisation performance competitive with SGD.

One of the main challenges in imitation learning is determining what action an agent should take when outside the state distribution of the demonstrations. Inverse reinforcement learning (IRL) can enable generalization to new states by learning a parameterized reward function, but these approaches still face uncertainty over the true reward function and corresponding optimal policy. Existing safe imitation learning approaches based on IRL deal with this uncertainty using a maxmin framework that optimizes a policy under the assumption of an adversarial reward function, whereas risk-neutral IRL approaches either optimize a policy for the mean or MAP reward function. While completely ignoring risk can lead to overly aggressive and unsafe policies, optimizing in a fully adversarial sense is also problematic as it can lead to overly conservative policies that perform poorly in practice. To provide a bridge between these two extremes, we propose Bayesian Robust Optimization for Imitation Learning (BROIL). BROIL leverages Bayesian reward function inference and a user specific risk tolerance to efficiently optimize a robust policy that balances expected return and conditional value at risk. Our empirical results show that BROIL provides a natural way to interpolate between return-maximizing and risk-minimizing behaviors and outperforms existing risk-sensitive and risk-neutral inverse reinforcement learning algorithms.

Standard Bayesian inference algorithms are prohibitively expensive in the regime of modern large-scale data. Recent work has found that a small, weighted subset of data (a coreset) may be used in place of the full dataset during inference, taking advantage of data redundancy to reduce computational cost. However, this approach has limitations in the increasingly common setting of sensitive, high-dimensional data. Indeed, we prove that there are situations in which the Kullback-Leibler divergence between the optimal coreset and the true posterior grows with data dimension; and as coresets include a subset of the original data, they cannot be constructed in a manner that preserves individual privacy. We address both of these issues with a single unified solution, Bayesian pseudocoresets --- a small weighted collection of synthetic "pseudodata"---along with a variational optimization method to select both pseudodata and weights. The use of pseudodata (as opposed to the original datapoints) enables both the summarization of high-dimensional data and the differentially private summarization of sensitive data. Real and synthetic experiments on high-dimensional data demonstrate that Bayesian pseudocoresets achieve significant improvements in posterior approximation error compared to traditional coresets, and that pseudocoresets provide privacy without a significant loss in approximation quality.

Bayesian quadrature (BQ) is a method for solving numerical integration problems in a Bayesian manner, which allows users to quantify their uncertainty about the solution. The standard approach to BQ is based on a Gaussian process (GP) approximation of the integrand. As a result, BQ is inherently limited to cases where GP approximations can be done in an efficient manner, thus often prohibiting very high-dimensional or non-smooth target functions. This paper proposes to tackle this issue with a new Bayesian numerical integration algorithm based on Bayesian Additive Regression Trees (BART) priors, which we call BART-Int. BART priors are easy to tune and well-suited for discontinuous functions. We demonstrate that they also lend themselves naturally to a sequential design setting and that explicit convergence rates can be obtained in a variety of settings. The advantages and disadvantages of this new methodology are highlighted on a set of benchmark tests including the Genz functions, on a rare-event simulation problem and on a Bayesian survey design problem.

We consider Bayesian optimization of objective functions of the form $\rho[ F(x, W) ]$, where $F$ is a black-box expensive-to-evaluate function and $\rho$ denotes either the VaR or CVaR risk measure, computed with respect to the randomness induced by the environmental random variable $W$. Such problems arise in decision making under uncertainty, such as in portfolio optimization and robust systems design. We propose a family of novel Bayesian optimization algorithms that exploit the structure of the objective function to substantially improve sampling efficiency. Instead of modeling the objective function directly as is typical in Bayesian optimization, these algorithms model $F$ as a Gaussian process, and use the implied posterior on the objective function to decide which points to evaluate. We demonstrate the effectiveness of our approach in a variety of numerical experiments.

The performance of deep (reinforcement) learning systems crucially depends on the choice of hyperparameters. Their tuning is notoriously expensive, typically requiring an iterative training process to run for numerous steps to convergence. Traditional tuning algorithms only consider the final performance of hyperparameters acquired after many expensive iterations and ignore intermediate information from earlier training steps. In this paper, we present a Bayesian optimization(BO) approach which exploits the iterative structure of learning algorithms for efficient hyperparameter tuning. We propose to learn an evaluation function compressing learning progress at any stage of the training process into a single numeric score according to both training success and stability. Our BO framework is then trade-off the benefit of assessing a hyperparameter setting over additional training steps against their computation cost. We further increase model efficiency by selectively including scores from different training steps for any evaluated hyperparameter set. We demonstrate the efficiency of our algorithm by tuning hyperparameters for the training of deep reinforcement learning agents and convolutional neural networks. Our algorithm outperforms all existing baselines in identifying optimal hyperparameters in minimal time.

Multi-agent Imitation learning (MAIL) refers to the problem that agents learn to perform a task interactively in a multi-agent system through observing and mimicking expert demonstrations, without any knowledge of a reward function from the environment. MAIL has received a lot of attention due to promising results achieved on synthesized tasks, with the potential to be applied to complex real-world multi-agent tasks. Key challenges for MAIL include sample efficiency and scalability. In this paper, we proposed Bayesian multi-type mean field multi-agent imitation learning (BM3IL). Our method improves sample efficiency through establishing a Bayesian formulation for MAIL, and enhances scalability through introducing a new multi-type mean field approximation. We demonstrate the performance of our algorithm through benchmarking with three state-of-the-art multi-agent imitation learning algorithms on several tasks, including solving a multi-agent traffic optimization problem in a real-world transportation network. Experimental results indicate that our algorithm significantly outperforms all other algorithms in all scenarios.

Recently, different machine learning methods have been introduced to tackle the challenging few-shot learning scenario that is, learning from a small labeled dataset related to a specific task. Common approaches have taken the form of meta-learning: learning to learn on the new problem given the old. Following the recognition that meta-learning is implementing learning in a multi-level model, we present a Bayesian treatment for the meta-learning inner loop through the use of deep kernels. As a result we can learn a kernel that transfers to new tasks; we call this Deep Kernel Transfer (DKT). This approach has many advantages: is straightforward to implement as a single optimizer, provides uncertainty quantification, and does not require estimation of task-specific parameters. We empirically demonstrate that DKT outperforms several state-of-the-art algorithms in few-shot classification, and is the state of the art for cross-domain adaptation and regression. We conclude that complex meta-learning routines can be replaced by a simpler Bayesian model without loss of accuracy.