NeurIPS 2021 论文列表

As machine learning models grow more complex and their applications become more high-stakes, tools for explaining model predictions have become increasingly important. This has spurred a flurry of research in model explainability and has given rise to feature attribution methods such as LIME and SHAP. Despite their widespread use, evaluating and comparing different feature attribution methods remains challenging: evaluations ideally require human studies, and empirical evaluation metrics are often data-intensive or computationally prohibitive on real-world datasets. In this work, we address this issue by releasing XAI-BENCH: a suite of synthetic datasets along with a library for benchmarking feature attribution algorithms. Unlike real-world datasets, synthetic datasets allow the efficient computation of conditional expected values that are needed to evaluate ground-truth Shapley values and other metrics. The synthetic datasets we release offer a wide variety of parameters that can be configured to simulate real-world data. We demonstrate the power of our library by benchmarking popular explainability techniques across several evaluation metrics and across a variety of settings. The versatility and efficiency of our library will help researchers bring their explainability methods from development to deployment. Our code is available at https://github.com/abacusai/xai-bench.

This paper presents a novel discriminator-constrained optimal transport network (DOTN) that performs unsupervised domain adaptation for speech enhancement (SE), which is an essential regression task in speech processing. The DOTN aims to estimate clean references of noisy speech in a target domain, by exploiting the knowledge available from the source domain. The domain shift between training and testing data has been reported to be an obstacle to learning problems in diverse fields. Although rich literature exists on unsupervised domain adaptation for classification, the methods proposed, especially in regressions, remain scarce and often depend on additional information regarding the input data. The proposed DOTN approach tactically fuses the optimal transport (OT) theory from mathematical analysis with generative adversarial frameworks, to help evaluate continuous labels in the target domain. The experimental results on two SE tasks demonstrate that by extending the classical OT formulation, our proposed DOTN outperforms previous adversarial domain adaptation frameworks in a purely unsupervised manner.

We model Alzheimer’s disease (AD) progression by combining differential equations (DEs) and reinforcement learning (RL) with domain knowledge. DEs provide relationships between some, but not all, factors relevant to AD. We assume that the missing relationships must satisfy general criteria about the working of the brain, for e.g., maximizing cognition while minimizing the cost of supporting cognition. This allows us to extract the missing relationships by using RL to optimize an objective (reward) function that captures the above criteria. We use our model consisting of DEs (as a simulator) and the trained RL agent to predict individualized 10-year AD progression using baseline (year 0) features on synthetic and real data. The model was comparable or better at predicting 10-year cognition trajectories than state-of-the-art learning-based models. Our interpretable model demonstrated, and provided insights into, "recovery/compensatory" processes that mitigate the effect of AD, even though those processes were not explicitly encoded in the model. Our framework combines DEs with RL for modelling AD progression and has broad applicability for understanding other neurological disorders.

Attentional mechanisms are order-invariant. Positional encoding is a crucial component to allow attention-based deep model architectures such as Transformer to address sequences or images where the position of information matters. In this paper, we propose a novel positional encoding method based on learnable Fourier features. Instead of hard-coding each position as a token or a vector, we represent each position, which can be multi-dimensional, as a trainable encoding based on learnable Fourier feature mapping, modulated with a multi-layer perceptron. The representation is particularly advantageous for a spatial multi-dimensional position, e.g., pixel positions on an image, where $L_2$ distances or more complex positional relationships need to be captured. Our experiments based on several public benchmark tasks show that our learnable Fourier feature representation for multi-dimensional positional encoding outperforms existing methods by both improving the accuracy and allowing faster convergence.

We introduce OmniPrint, a synthetic data generator of isolated printed characters, geared toward machine learning research. It draws inspiration from famous datasets such as MNIST, SVHN and Omniglot, but offers the capability of generating a wide variety of printed characters from various languages, fonts and styles, with customized distortions. We include 935 fonts from 27 scripts and many types of distortions. As a proof of concept, we show various use cases, including an example of meta-learning dataset designed for the upcoming MetaDL NeurIPS 2021 competition. OmniPrint is available at https://github.com/SunHaozhe/OmniPrint.

Many of the causal discovery methods rely on the faithfulness assumption to guarantee asymptotic correctness. However, the assumption can be approximately violated in many ways, leading to sub-optimal solutions. Although there is a line of research in Bayesian network structure learning that focuses on weakening the assumption, such as exact search methods with well-defined score functions, they do not scale well to large graphs. In this work, we introduce several strategies to improve the scalability of exact score-based methods in the linear Gaussian setting. In particular, we develop a super-structure estimation method based on the support of inverse covariance matrix which requires assumptions that are strictly weaker than faithfulness, and apply it to restrict the search space of exact search. We also propose a local search strategy that performs exact search on the local clusters formed by each variable and its neighbors within two hops in the super-structure. Numerical experiments validate the efficacy of the proposed procedure, and demonstrate that it scales up to hundreds of nodes with a high accuracy.

Convolutional neural networks (CNNs) have so far been the de-facto model for visual data. Recent work has shown that (Vision) Transformer models (ViT) can achieve comparable or even superior performance on image classification tasks. This raises a central question: how are Vision Transformers solving these tasks? Are they acting like convolutional networks, or learning entirely different visual representations? Analyzing the internal representation structure of ViTs and CNNs on image classification benchmarks, we find striking differences between the two architectures, such as ViT having more uniform representations across all layers. We explore how these differences arise, finding crucial roles played by self-attention, which enables early aggregation of global information, and ViT residual connections, which strongly propagate features from lower to higher layers. We study the ramifications for spatial localization, demonstrating ViTs successfully preserve input spatial information, with noticeable effects from different classification methods. Finally, we study the effect of (pretraining) dataset scale on intermediate features and transfer learning, and conclude with a discussion on connections to new architectures such as the MLP-Mixer.

Functional near-infrared spectroscopy (fNIRS) promises a non-intrusive way to measure real-time brain activity and build responsive brain-computer interfaces. A primary barrier to realizing this technology's potential has been that observed fNIRS signals vary significantly across human users. Building models that generalize well to never-before-seen users has been difficult; a large amount of subject-specific data has been needed to train effective models. To help overcome this barrier, we introduce the largest open-access dataset of its kind, containing multivariate fNIRS recordings from 68 participants, each with labeled segments indicating four possible mental workload intensity levels. Labels were collected via a controlled setting in which subjects performed standard n-back tasks to induce desired working memory levels. We propose a benchmark analysis of this dataset with a standardized training and evaluation protocol, which allows future researchers to report comparable numbers and fairly assess generalization potential while avoiding any overlap or leakage between train and test data. Using this dataset and benchmark, we show how models trained using abundant fNIRS data from many other participants can effectively classify a new target subject's data, thus reducing calibration and setup time for new subjects. We further show how performance improves as the size of the available dataset grows, while also analyzing error rates across key subpopulations to audit equity concerns. We share our open-access Tufts fNIRS to Mental Workload (fNIRS2MW) dataset and open-source code as a step toward advancing brain computer interfaces.

Neural network based deep learning techniques have shown great success for numerous applications. While it is expected to understand their intrinsic decision-making processes, these deep neural networks often work in a black-box way. To this end, in this paper, we aim to discern the decision-making processes of neural networks through a hierarchical voting strategy by developing an explainable deep learning model, namely Voting Transformation-based Explainable Neural Network (VOTEN). Specifically, instead of relying on massive feature combinations, VOTEN creatively models expressive single-valued voting functions between explicitly modeled latent concepts to achieve high fitting ability. Along this line, we first theoretically analyze the major components of VOTEN and prove the relationship and advantages of VOTEN compared with Multi-Layer Perceptron (MLP), the basic structure of deep neural networks. Moreover, we design efficient algorithms to improve the model usability by explicitly showing the decision processes of VOTEN. Finally, extensive experiments on multiple real-world datasets clearly validate the performances and explainability of VOTEN.

In decentralized machine learning, workers compute model updates on their local data. Because the workers only communicate with few neighbors without central coordination, these updates propagate progressively over the network. This paradigm enables distributed training on networks without all-to-all connectivity, helping to protect data privacy as well as to reduce the communication cost of distributed training in data centers. A key challenge, primarily in decentralized deep learning, remains the handling of differences between the workers' local data distributions. To tackle this challenge, we introduce the RelaySum mechanism for information propagation in decentralized learning. RelaySum uses spanning trees to distribute information exactly uniformly across all workers with finite delays depending on the distance between nodes. In contrast, the typical gossip averaging mechanism only distributes data uniformly asymptotically while using the same communication volume per step as RelaySum. We prove that RelaySGD, based on this mechanism, is independent of data heterogeneity and scales to many workers, enabling highly accurate decentralized deep learning on heterogeneous data.

Episodic control enables sample efficiency in reinforcement learning by recalling past experiences from an episodic memory. We propose a new model-based episodic memory of trajectories addressing current limitations of episodic control. Our memory estimates trajectory values, guiding the agent towards good policies. Built upon the memory, we construct a complementary learning model via a dynamic hybrid control unifying model-based, episodic and habitual learning into a single architecture. Experiments demonstrate that our model allows significantly faster and better learning than other strong reinforcement learning agents across a variety of environments including stochastic and non-Markovian settings.

We consider the training of structured neural networks where the regularizer can be non-smooth and possibly non-convex. While popular machine learning libraries have resorted to stochastic (adaptive) subgradient approaches, the use of proximal gradient methods in the stochastic setting has been little explored and warrants further study, in particular regarding the incorporation of adaptivity. Towards this goal, we present a general framework of stochastic proximal gradient descent methods that allows for arbitrary positive preconditioners and lower semi-continuous regularizers. We derive two important instances of our framework: (i) the first proximal version of \textsc{Adam}, one of the most popular adaptive SGD algorithm, and (ii) a revised version of ProxQuant for quantization-specific regularizers, which improves upon the original approach by incorporating the effect of preconditioners in the proximal mapping computations. We provide convergence guarantees for our framework and show that adaptive gradient methods can have faster convergence in terms of constant than vanilla SGD for sparse data. Lastly, we demonstrate the superiority of stochastic proximal methods compared to subgradient-based approaches via extensive experiments. Interestingly, our results indicate that the benefit of proximal approaches over sub-gradient counterparts is more pronounced for non-convex regularizers than for convex ones.

Recently, bound propagation based certified robust training methods have been proposed for training neural networks with certifiable robustness guarantees. Despite that state-of-the-art (SOTA) methods including interval bound propagation (IBP) and CROWN-IBP have per-batch training complexity similar to standard neural network training, they usually use a long warmup schedule with hundreds or thousands epochs to reach SOTA performance and are thus still costly. In this paper, we identify two important issues in existing methods, namely exploded bounds at initialization, and the imbalance in ReLU activation states and improve IBP training. These two issues make certified training difficult and unstable, and thereby long warmup schedules were needed in prior works. To mitigate these issues and conduct faster certified training with shorter warmup, we propose three improvements based on IBP training: 1) We derive a new weight initialization method for IBP training; 2) We propose to fully add Batch Normalization (BN) to each layer in the model, since we find BN can reduce the imbalance in ReLU activation states; 3) We also design regularization to explicitly tighten certified bounds and balance ReLU activation states during wamrup. We are able to obtain 65.03% verified error on CIFAR-10 ($\epsilon=\frac{8}{255}$) and 82.36% verified error on TinyImageNet ($\epsilon=\frac{1}{255}$) using very short training schedules (160 and 80 total epochs, respectively), outperforming literature SOTA trained with hundreds or thousands epochs under the same network architecture. The code is available at https://github.com/shizhouxing/Fast-Certified-Robust-Training.

This paper is on video recognition using Transformers. Very recent attempts in this area have demonstrated promising results in terms of recognition accuracy, yet they have been also shown to induce, in many cases, significant computational overheads due to the additional modelling of the temporal information. In this work, we propose a Video Transformer model the complexity of which scales linearly with the number of frames in the video sequence and hence induces no overhead compared to an image-based Transformer model. To achieve this, our model makes two approximations to the full space-time attention used in Video Transformers: (a) It restricts time attention to a local temporal window and capitalizes on the Transformer's depth to obtain full temporal coverage of the video sequence. (b) It uses efficient space-time mixing to attend jointly spatial and temporal locations without inducing any additional cost on top of a spatial-only attention model. We also show how to integrate 2 very lightweight mechanisms for global temporal-only attention which provide additional accuracy improvements at minimal computational cost. We demonstrate that our model produces very high recognition accuracy on the most popular video recognition datasets while at the same time being significantly more efficient than other Video Transformer models.

Approximate inference in Bayesian deep networks exhibits a dilemma of how to yield high fidelity posterior approximations while maintaining computational efficiency and scalability. We tackle this challenge by introducing a novel variational structured approximation inspired by the Bayesian interpretation of Dropout regularization. Concretely, we focus on the inflexibility of the factorized structure in Dropout posterior and then propose an improved method called Variational Structured Dropout (VSD). VSD employs an orthogonal transformation to learn a structured representation on the variational Gaussian noise with plausible complexity, and consequently induces statistical dependencies in the approximate posterior. Theoretically, VSD successfully addresses the pathologies of previous Variational Dropout methods and thus offers a standard Bayesian justification. We further show that VSD induces an adaptive regularization term with several desirable properties which contribute to better generalization. Finally, we conduct extensive experiments on standard benchmarks to demonstrate the effectiveness of VSD over state-of-the-art variational methods on predictive accuracy, uncertainty estimation, and out-of-distribution detection.

This paper contributes a formal case study in retrospective dataset documentation and pinpoints several problems with the influential BookCorpus dataset. Recent work has underscored the importance of dataset documentation in machine learning research, including by addressing ``documentation debt'' for datasets that have been used widely but documented sparsely. BookCorpus is one such dataset. Researchers have used BookCorpus to train OpenAI's GPT-N models and Google's BERT models, but little to no documentation exists about the dataset's motivation, composition, collection process, etc. We offer a retrospective datasheet with key context and information about BookCorpus, including several notable deficiencies. In particular, we find evidence that (1) BookCorpus violates copyright restrictions for many books, (2) BookCorpus contains thousands of duplicated books, and (3) BookCorpus exhibits significant skews in genre representation. We also find hints of other potential deficiencies that call for future research, such as lopsided author contributions. While more work remains, this initial effort to provide a datasheet for BookCorpus offers a cautionary case study and adds to growing literature that urges more careful, systematic documentation of machine learning datasets.

Modelling the behaviours of other agents is essential for understanding how agents interact and making effective decisions. Existing methods for agent modelling commonly assume knowledge of the local observations and chosen actions of the modelled agents during execution. To eliminate this assumption, we extract representations from the local information of the controlled agent using encoder-decoder architectures. Using the observations and actions of the modelled agents during training, our models learn to extract representations about the modelled agents conditioned only on the local observations of the controlled agent. The representations are used to augment the controlled agent's decision policy which is trained via deep reinforcement learning; thus, during execution, the policy does not require access to other agents' information. We provide a comprehensive evaluation and ablations studies in cooperative, competitive and mixed multi-agent environments, showing that our method achieves significantly higher returns than baseline methods which do not use the learned representations.

We consider the problem of learning multivariate Gaussians under the constraint of approximate differential privacy. We prove that $\widetilde{O}(k^2 d \log^{3/2}(1/\delta) / \alpha^2 \varepsilon)$ samples are sufficient to learn a mixture of $k$ axis-aligned Gaussians in $\mathbb{R}^d$ to within total variation distance $\alpha$ while satisfying $(\varepsilon, \delta)$-differential privacy. This is the first result for privately learning mixtures of unbounded axis-aligned (or even unbounded univariate) Gaussians. If the covariance matrices of each of the Gaussians is the identity matrix, we show that $\widetilde{O}(kd/\alpha^2 + kd \log(1/\delta) / \alpha \varepsilon)$ samples are sufficient. To prove our results, we design a new technique for privately learning mixture distributions. A class of distributions $\mathcal{F}$ is said to be list-decodable if there is an algorithm that, given "heavily corrupted" samples from $f \in \mathcal{F}$, outputs a list of distributions one of which approximates $f$. We show that if $\mathcal{F}$ is privately list-decodable then we can learn mixtures of distributions in $\mathcal{F}$. Finally, we show axis-aligned Gaussian distributions are privately list-decodable, thereby proving mixtures of such distributions are privately learnable.

Among the many ways of quantifying uncertainty in a regression setting, specifying the full quantile function is attractive, as quantiles are amenable to interpretation and evaluation. A model that predicts the true conditional quantiles for each input, at all quantile levels, presents a correct and efficient representation of the underlying uncertainty. To achieve this, many current quantile-based methods focus on optimizing the pinball loss. However, this loss restricts the scope of applicable regression models, limits the ability to target many desirable properties (e.g. calibration, sharpness, centered intervals), and may produce poor conditional quantiles. In this work, we develop new quantile methods that address these shortcomings. In particular, we propose methods that can apply to any class of regression model, select an explicit balance between calibration and sharpness, optimize for calibration of centered intervals, and produce more accurate conditional quantiles. We provide a thorough experimental evaluation of our methods, which includes a high dimensional uncertainty quantification task in nuclear fusion.