NeurIPS 2021 Papers

The Dynamic Pickup and Delivery Problem (DPDP) is an essential problem in the logistics domain, which is NP-hard. The objective is to dynamically schedule vehicles among multiple sites to serve the online generated orders such that the overall transportation cost could be minimized. The critical challenge of DPDP is the orders are not known a priori, i.e., the orders are dynamically generated in real-time. To address this problem, existing methods partition the overall DPDP into fixed-size sub-problems by caching online generated orders and solve each sub-problem, or on this basis to utilize the predicted future orders to optimize each sub-problem further. However, the solution quality and efficiency of these methods are unsatisfactory, especially when the problem scale is very large. In this paper, we propose a novel hierarchical optimization framework to better solve large-scale DPDPs. Specifically, we design an upper-level agent to dynamically partition the DPDP into a series of sub-problems with different scales to optimize vehicles routes towards globally better solutions. Besides, a lower-level agent is designed to efficiently solve each sub-problem by incorporating the strengths of classical operational research-based methods with reinforcement learning-based policies. To verify the effectiveness of the proposed framework, real historical data is collected from the order dispatching system of Huawei Supply Chain Business Unit and used to build a functional simulator. Extensive offline simulation and online testing conducted on the industrial order dispatching system justify the superior performance of our framework over existing baselines.

Graph Neural Networks are perfectly suited to capture latent interactions between various entities in the spatio-temporal domain (e.g. videos). However, when an explicit structure is not available, it is not obvious what atomic elements should be represented as nodes. Current works generally use pre-trained object detectors or fixed, predefined regions to extract graph nodes. Improving upon this, our proposed model learns nodes that dynamically attach to well-delimited salient regions, which are relevant for a higher-level task, without using any object-level supervision. Constructing these localized, adaptive nodes gives our model inductive bias towards object-centric representations and we show that it discovers regions that are well correlated with objects in the video. In extensive ablation studies and experiments on two challenging datasets, we show superior performance to previous graph neural networks models for video classification.

Fairness and robustness are critical elements of Trustworthy AI that need to be addressed together. Fairness is about learning an unbiased model while robustness is about learning from corrupted data, and it is known that addressing only one of them may have an adverse affect on the other. In this work, we propose a sample selection-based algorithm for fair and robust training. To this end, we formulate a combinatorial optimization problem for the unbiased selection of samples in the presence of data corruption. Observing that solving this optimization problem is strongly NP-hard, we propose a greedy algorithm that is efficient and effective in practice. Experiments show that our method obtains fairness and robustness that are better than or comparable to the state-of-the-art technique, both on synthetic and benchmark real datasets. Moreover, unlike other fair and robust training baselines, our algorithm can be used by only modifying the sampling step in batch selection without changing the training algorithm or leveraging additional clean data.

State-of-the-art approaches to reasoning and question answering over knowledge graphs (KGs) usually scale with the number of edges and can only be applied effectively on small instance-dependent subgraphs. In this paper, we address this issue by showing that multi-hop and more complex logical reasoning can be accomplished separately without losing expressive power. Motivated by this insight, we propose an approach to multi-hop reasoning that scales linearly with the number of relation types in the graph, which is usually significantly smaller than the number of edges or nodes. This produces a set of candidate solutions that can be provably refined to recover the solution to the original problem. Our experiments on knowledge-based question answering show that our approach solves the multi-hop MetaQA dataset, achieves a new state-of-the-art on the more challenging WebQuestionsSP, is orders of magnitude more scalable than competitive approaches, and can achieve compositional generalization out of the training distribution.

Sequence-to-sequence learning naturally has two directions. How to effectively utilize supervision signals from both directions? Existing approaches either require two separate models, or a multitask-learned model but with inferior performance. In this paper, we propose REDER (Reversible Duplex Transformer), a parameter-efficient model and apply it to machine translation. Either end of REDER can simultaneously input and output a distinct language. Thus REDER enables {\em reversible machine translation} by simply flipping the input and output ends. Experiments verify that REDER achieves the first success of reversible machine translation, which helps outperform its multitask-trained baselines by up to 1.3 BLEU.

Hierarchical Bayesian methods enable information sharing across regression problems on multiple groups of data. While standard practice is to model regression parameters (effects) as (1) exchangeable across the groups and (2) correlated to differing degrees across covariates, we show that this approach exhibits poor statistical performance when the number of covariates exceeds the number of groups. For instance, in statistical genetics, we might regress dozens of traits (defining groups) for thousands of individuals (responses) on up to millions of genetic variants (covariates). When an analyst has more covariates than groups, we argue that it is often preferable to instead model effects as (1) exchangeable across covariates and (2) correlated to differing degrees across groups. To this end, we propose a hierarchical model expressing our alternative perspective. We devise an empirical Bayes estimator for learning the degree of correlation between groups. We develop theory that demonstrates that our method outperforms the classic approach when the number of covariates dominates the number of groups, and corroborate this result empirically on several high-dimensional multiple regression and classification problems.

Mutual information (MI) is a fundamental measure of statistical dependence, with a myriad of applications to information theory, statistics, and machine learning. While it possesses many desirable structural properties, the estimation of high-dimensional MI from samples suffers from the curse of dimensionality. Motivated by statistical scalability to high dimensions, this paper proposes sliced MI (SMI) as a surrogate measure of dependence. SMI is defined as an average of MI terms between one-dimensional random projections. We show that it preserves many of the structural properties of classic MI, while gaining scalable computation and efficient estimation from samples. Furthermore, and in contrast to classic MI, SMI can grow as a result of deterministic transformations. This enables leveraging SMI for feature extraction by optimizing it over processing functions of raw data to identify useful representations thereof. Our theory is supported by numerical studies of independence testing and feature extraction, which demonstrate the potential gains SMI offers over classic MI for high-dimensional inference.

We consider shared response modeling, a multi-view learning problem where one wants to identify common components from multiple datasets or views. We introduce Shared Independent Component Analysis (ShICA) that models each view as a linear transform of shared independent components contaminated by additive Gaussian noise. We show that this model is identifiable if the components are either non-Gaussian or have enough diversity in noise variances. We then show that in some cases multi-set canonical correlation analysis can recover the correct unmixing matrices, but that even a small amount of sampling noise makes Multiset CCA fail. To solve this problem, we propose to use joint diagonalization after Multiset CCA, leading to a new approach called ShICA-J. We show via simulations that ShICA-J leads to improved results while being very fast to fit. While ShICA-J is based on second-order statistics, we further propose to leverage non-Gaussianity of the components using a maximum-likelihood method, ShICA-ML, that is both more accurate and more costly. Further, ShICA comes with a principled method for shared components estimation. Finally, we provide empirical evidence on fMRI and MEG datasets that ShICA yields more accurate estimation of the components than alternatives.

We present an efficient stochastic algorithm (RSG+) for canonical correlation analysis (CCA) using a reparametrization of the projection matrices. We show how this reparametrization (into structured matrices), simple in hindsight, directly presents an opportunity to repurpose/adjust mature techniques for numerical optimization on Riemannian manifolds. Our developments nicely complement existing methods for this problem which either require $O(d^3)$ time complexity per iteration with $O(\frac{1}{\sqrt{t}})$ convergence rate (where $d$ is the dimensionality) or only extract the top $1$ component with $O(\frac{1}{t})$ convergence rate. In contrast, our algorithm offers a strict improvement for this classical problem: it achieves $O(d^2k)$ runtime complexity per iteration for extracting the top $k$ canonical components with $O(\frac{1}{t})$ convergence rate. While the paper primarily focuses on the formulation and technical analysis of its properties, our experiments show that the empirical behavior on common datasets is quite promising, We also explore a potential application in training fair models where the label of protected attribute is missing or otherwise unavailable.

Learning representations from sets has become increasingly important with many applications in point cloud processing, graph learning, image/video recognition, and object detection. We introduce a geometrically-interpretable and generic pooling mechanism for aggregating a set of features into a fixed-dimensional representation. In particular, we treat elements of a set as samples from a probability distribution and propose an end-to-end trainable Euclidean embedding for sliced-Wasserstein distance to learn from set-structured data effectively. We evaluate our proposed pooling method on a wide variety of set-structured data, including point-cloud, graph, and image classification tasks, and demonstrate that our proposed method provides superior performance over existing set representation learning approaches. Our code is available at https://github.com/navid-naderi/PSWE.

We present a joint deep neural system identification model for two major sources of neural variability: stimulus-driven and stimulus-conditioned fluctuations. To this end, we combine (1) state-of-the-art deep networks for stimulus-driven activity and (2) a flexible, normalizing flow-based generative model to capture the stimulus-conditioned variability including noise correlations. This allows us to train the model end-to-end without the need for sophisticated probabilistic approximations associated with many latent state models for stimulus-conditioned fluctuations. We train the model on the responses of thousands of neurons from multiple areas of the mouse visual cortex to natural images. We show that our model outperforms previous state-of-the-art models in predicting the distribution of neural population responses to novel stimuli, including shared stimulus-conditioned variability. Furthermore, it successfully learns known latent factors of the population responses that are related to behavioral variables such as pupil dilation, and other factors that vary systematically with brain area or retinotopic location. Overall, our model accurately accounts for two critical sources of neural variability while avoiding several complexities associated with many existing latent state models. It thus provides a useful tool for uncovering the interplay between different factors that contribute to variability in neural activity.

With the rapid emergence of graph representation learning, the construction of new large-scale datasets are necessary to distinguish model capabilities and accurately assess the strengths and weaknesses of each technique. By carefully analyzing existing graph databases, we identify 3 critical components important for advancing the field of graph representation learning: (1) large graphs, (2) many graphs, and (3) class diversity. To date, no single graph database offers all of these desired properties. We introduce MalNet , the largest public graph database ever constructed, representing a large-scale ontology of malicious software function call graphs. MalNet contains over 1.2 million graphs, averaging over 15k nodes and 35k edges per graph, across a hierarchy of 47 types and 696 families. Compared to the popular REDDIT-12K database, MalNet offers 105x more graphs, 44x larger graphs on average, and 63x more classes. We provide a detailed analysis of MalNet, discussing its properties and provenance, along with the evaluation of state-of-the-art machine learning and graph neural network techniques. The unprecedented scale and diversity of MalNet offers exciting opportunities to advance the frontiers of graph representation learning--enabling new discoveries and research into imbalanced classification, explainability and the impact of class hardness. The database is publicly available at www.mal-net.org.

CCNLab is a benchmark for evaluating computational cognitive neuroscience models on empirical data. As a starting point, its focus is classical conditioning, which studies how animals predict reward and punishment in the environment. CCNLab includes a collection of simulations of seminal experiments expressed under a common API, as wells as tools for visualizing and comparing simulated data with empirical data. CCNLab is broad, incorporating representative experiments from different categories of phenomena; flexible, allowing the straightforward addition of new experiments; and easy-to-use, so researchers can focus on developing better models. We envision CCNLab as a testbed for unifying computational theories of learning in the brain. We also hope that it can broadly accelerate neuroscience research and facilitate interaction between the fields of neuroscience, psychology, and artificial intelligence.

Deep neural networks are known to have security issues. One particular threat is the Trojan attack. It occurs when the attackers stealthily manipulate the model's behavior through Trojaned training samples, which can later be exploited. Guided by basic neuroscientific principles, we discover subtle -- yet critical -- structural deviation characterizing Trojaned models. In our analysis we use topological tools. They allow us to model high-order dependencies in the networks, robustly compare different networks, and localize structural abnormalities. One interesting observation is that Trojaned models develop short-cuts from shallow to deep layers. Inspired by these observations, we devise a strategy for robust detection of Trojaned models. Compared to standard baselines it displays better performance on multiple benchmarks.

We present a slot-wise, object-based transition model that decomposes a scene into objects, aligns them (with respect to a slot-wise object memory) to maintain a consistent order across time, and predicts how those objects evolve over successive frames. The model is trained end-to-end without supervision using transition losses at the level of the object-structured representation rather than pixels. Thanks to the introduction of our novel alignment module, the model deals properly with two issues that are not handled satisfactorily by other transition models, namely object persistence and object identity. We show that the combination of an object-level loss and correct object alignment over time enables the model to outperform a state-of-the-art baseline, and allows it to deal well with object occlusion and re-appearance in partially observable environments.

We study the theoretical convergence properties of random-search methods when optimizing non-convex objective functions without having access to derivatives. We prove that standard random-search methods that do not rely on second-order information converge to a second-order stationary point. However, they suffer from an exponential complexity in terms of the input dimension of the problem. In order to address this issue, we propose a novel variant of random search that exploits negative curvature by only relying on function evaluations. We prove that this approach converges to a second-order stationary point at a much faster rate than vanilla methods: namely, the complexity in terms of the number of function evaluations is only linear in the problem dimension. We test our algorithm empirically and find good agreements with our theoretical results.

Recent works have suggested that finite Bayesian neural networks may sometimes outperform their infinite cousins because finite networks can flexibly adapt their internal representations. However, our theoretical understanding of how the learned hidden layer representations of finite networks differ from the fixed representations of infinite networks remains incomplete. Perturbative finite-width corrections to the network prior and posterior have been studied, but the asymptotics of learned features have not been fully characterized. Here, we argue that the leading finite-width corrections to the average feature kernels for any Bayesian network with linear readout and Gaussian likelihood have a largely universal form. We illustrate this explicitly for three tractable network architectures: deep linear fully-connected and convolutional networks, and networks with a single nonlinear hidden layer. Our results begin to elucidate how task-relevant learning signals shape the hidden layer representations of wide Bayesian neural networks.

We study the problem of learning accurate ensemble predictors, in particular boosting, in the presence of multiple source domains. We show that the standard convex combination ensembles in general cannot succeed in this scenario and adopt instead a domain-weighted combination. We introduce and analyze a new boosting algorithm, MULTIBOOST, for this scenario and show that it benefits from favorable theoretical guarantees. We also report the results of several experiments with our algorithm demonstrating that it outperforms natural baselines on multi-source text-based, image-based and tabular data. We further present an extension of our algorithm to the federated learning scenario and report favorable experimental results for that setting as well. Additionally, we describe in detail an extension of our algorithm to the multi-class setting, MCMULTIBOOST, for which we also report experimental results.

Boosting is an algorithmic approach which is based on the idea of combining weak and moderately inaccurate hypotheses to a strong and accurate one. In this work we study multiclass boosting with a possibly large number of classes or categories. Multiclass boosting can be formulated in various ways. Here, we focus on an especially natural formulation in which the weak hypotheses are assumed to belong to an ''easy-to-learn'' base class, and the weak learner is an agnostic PAC learner for that class with respect to the standard classification loss. This is in contrast with other, more complicated losses as have often been considered in the past. The goal of the overall boosting algorithm is then to learn a combination of weak hypotheses by repeatedly calling the weak learner. We study the resources required for boosting, especially how they depend on the number of classes $k$, for both the booster and weak learner. We find that the boosting algorithm itself only requires $O(\log k)$ samples, as we show by analyzing a variant of AdaBoost for our setting. In stark contrast, assuming typical limits on the number of weak-learner calls, we prove that the number of samples required by a weak learner is at least polynomial in $k$, exponentially more than the number of samples needed by the booster. Alternatively, we prove that the weak learner's accuracy parameter must be smaller than an inverse polynomial in $k$, showing that the returned weak hypotheses must be nearly the best in their class when $k$ is large. We also prove a trade-off between number of oracle calls and the resources required of the weak learner, meaning that the fewer calls to the weak learner the more that is demanded on each call.