NeurIPS 2020 论文列表

Clustering is a ubiquitous task in data science. Compared to the commonly used k-means clustering, k-medoids clustering requires the cluster centers to be actual data points and supports arbitrary distance metrics, which permits greater interpretability and the clustering of structured objects. Current state-of-the-art k-medoids clustering algorithms, such as Partitioning Around Medoids (PAM), are iterative and are quadratic in the dataset size n for each iteration, being prohibitively expensive for large datasets. We propose BanditPAM, a randomized algorithm inspired by techniques from multi-armed bandits, that reduces the complexity of each PAM iteration from O(n^2) to O(nlogn) and returns the same results with high probability, under assumptions on the data that often hold in practice. As such, BanditPAM matches state-of-the-art clustering loss while reaching solutions much faster. We empirically validate our results on several large real-world datasets, including a coding exercise submissions dataset from Code.org, the 10x Genomics 68k PBMC single-cell RNA sequencing dataset, and the MNIST handwritten digits dataset. In these experiments, we observe that BanditPAM returns the same results as state-of-the-art PAM-like algorithms up to 4x faster while performing up to 200x fewer distance computations. The improvements demonstrated by BanditPAM enable k-medoids clustering on a wide range of applications, including identifying cell types in large-scale single-cell data and providing scalable feedback for students learning computer science online. We also release highly optimized Python and C++ implementations of our algorithm.

Several sampling algorithms with variance reduction have been proposed for accelerating the training of Graph Convolution Networks (GCNs). However, due to the intractable computation of optimal sampling distribution, these sampling algorithms are suboptimal for GCNs and are not applicable to more general graph neural networks (GNNs) where the message aggregator contains learned weights rather than fixed weights, such as Graph Attention Networks (GAT). The fundamental reason is that the embeddings of the neighbors or learned weights involved in the optimal sampling distribution are \emph{changing} during the training and \emph{not known a priori}, but only \emph{partially observed} when sampled, thus making the derivation of an optimal variance reduced samplers non-trivial. In this paper, we formulate the optimization of the sampling variance as an adversary bandit problem, where the rewards are related to the node embeddings and learned weights, and can vary constantly. Thus a good sampler needs to acquire variance information about more neighbors (exploration) while at the same time optimizing the immediate sampling variance (exploit). We theoretically show that our algorithm asymptotically approaches the optimal variance within a factor of 3. We show the efficiency and effectiveness of our approach on multiple datasets.

Deep classifiers have achieved great success in visual recognition. However, real-world data is long-tailed by nature, leading to the mismatch between training and testing distributions. In this paper, we show that the Softmax function, though used in most classification tasks, gives a biased gradient estimation under the long-tailed setup. This paper presents Balanced Softmax, an elegant unbiased extension of Softmax, to accommodate the label distribution shift between training and testing. Theoretically, we derive the generalization bound for multiclass Softmax regression and show our loss minimizes the bound. In addition, we introduce Balanced Meta-Softmax, applying a complementary Meta Sampler to estimate the optimal class sample rate and further improve long-tailed learning. In our experiments, we demonstrate that Balanced Meta-Softmax outperforms state-of-the-art long-tailed classification solutions on both visual recognition and instance segmentation tasks.

Several works have aimed to explain why overparameterized neural networks generalize well when trained by Stochastic Gradient Descent (SGD). The consensus explanation that has emerged credits the randomized nature of SGD for the bias of the training process towards low-complexity models and, thus, for implicit regularization. We take a careful look at this explanation in the context of image classification with common deep neural network architectures. We find that if we do not regularize \emph{explicitly}, then SGD can be easily made to converge to poorly-generalizing, high-complexity models: all it takes is to first train on a random labeling on the data, before switching to properly training with the correct labels. In contrast, we find that in the presence of explicit regularization, pretraining with random labels has no detrimental effect on SGD. We believe that our results give evidence that explicit regularization plays a far more important role in the success of overparameterized neural networks than what has been understood until now. Specifically, in suppressing complicated models that got lucky with the training data, regularization not only makes simple models that fit the data well the global optima, but it also clears the way to make them discoverable by local methods, such as SGD.

The vulnerability of deep neural networks (DNNs) to adversarial examples has drawn great attention from the community. In this paper, we study the transferability of such examples, which lays the foundation of many black-box attacks on DNNs. We revisit a not so new but definitely noteworthy hypothesis of Goodfellow et al.'s and disclose that the transferability can be enhanced by improving the linearity of DNNs in an appropriate manner. We introduce linear backpropagation (LinBP), a method that performs backpropagation in a more linear fashion using off-the-shelf attacks that exploit gradients. More specifically, it calculates forward as normal but backpropagates loss as if some nonlinear activations are not encountered in the forward pass. Experimental results demonstrate that this simple yet effective method obviously outperforms current state-of-the-arts in crafting transferable adversarial examples on CIFAR-10 and ImageNet, leading to more effective attacks on a variety of DNNs. Code at: https://github.com/qizhangli/linbp-attack.

Neural architecture search (NAS) enables researchers to automatically explore broad design spaces in order to improve efficiency of neural networks. This efficiency is especially important in the case of on-device deployment, where improvements in accuracy should be balanced out with computational demands of a model. In practice, performance metrics of model are computationally expensive to obtain. Previous work uses a proxy (e.g., number of operations) or a layer-wise measurement of neural network layers to estimate end-to-end hardware performance but the imprecise prediction diminishes the quality of NAS. To address this problem, we propose BRP-NAS, an efficient hardware-aware NAS enabled by an accurate performance predictor-based on graph convolutional network (GCN). What is more, we investigate prediction quality on different metrics and show that sample efficiency of the predictor-based NAS can be improved by considering binary relations of models and an iterative data selection strategy. We show that our proposed method outperforms all prior methods on NAS-Bench-101, NAS-Bench-201 and DARTS. Finally, to raise awareness of the fact that accurate latency estimation is not a trivial task, we release LatBench -- a latency dataset of NAS-Bench-201 models running on a broad range of devices.

In this paper, we propose Patience-based Early Exit, a straightforward yet effective inference method that can be used as a plug-and-play technique to simultaneously improve the efficiency and robustness of a pretrained language model (PLM). To achieve this, our approach couples an internal-classifier with each layer of a PLM and dynamically stops inference when the intermediate predictions of the internal classifiers do not change for a pre-defined number of steps. Our approach improves inference efficiency as it allows the model to make a prediction with fewer layers. Meanwhile, experimental results with an ALBERT model show that our method can improve the accuracy and robustness of the model by preventing it from overthinking and exploiting multiple classifiers for prediction, yielding a better accuracy-speed trade-off compared to existing early exit methods.

There has recently been a surge in research in batch Deep Reinforcement Learning (DRL), which aims for learning a high-performing policy from a given dataset without additional interactions with the environment. We propose a new algorithm, Best-Action Imitation Learning (BAIL), which strives for both simplicity and performance. BAIL learns a V function, uses the V function to select actions it believes to be high-performing, and then uses those actions to train a policy network using imitation learning. For the MuJoCo benchmark, we provide a comprehensive experimental study of BAIL, comparing its performance to four other batch Q-learning and imitation-learning schemes for a large variety of batch datasets. Our experiments show that BAIL's performance is much higher than the other schemes, and is also computationally much faster than the batch Q-learning schemes.

To be well-behaved, systems that process preference data must satisfy certain conditions identified by economic decision theory and by social choice theory. In ML, preferences and rankings are commonly learned by fitting a probabilistic model to noisy preference data. The behavior of this learning process from the view of economic theory has previously been studied for the case where the data consists of rankings. In practice, it is more common to have only pairwise comparison data, and the formal properties of the associated learning problem are more challenging to analyze. We show that a large class of random utility models (including the Thurstone–Mosteller Model), when estimated using the MLE, satisfy a Pareto efficiency condition. These models also satisfy a strong monotonicity property, which implies that the learning process is responsive to input data. On the other hand, we show that these models fail certain other consistency conditions from social choice theory, and in particular do not always follow the majority opinion. Our results inform existing and future applications of random utility models for societal decision making.

Designing reward functions is difficult: the designer has to specify what to do (what it means to complete the task) as well as what not to do (side effects that should be avoided while completing the task). To alleviate the burden on the reward designer, we propose an algorithm to automatically generate an auxiliary reward function that penalizes side effects. This auxiliary objective rewards the ability to complete possible future tasks, which decreases if the agent causes side effects during the current task. The future task reward can also give the agent an incentive to interfere with events in the environment that make future tasks less achievable, such as irreversible actions by other agents. To avoid this interference incentive, we introduce a baseline policy that represents a default course of action (such as doing nothing), and use it to filter out future tasks that are not achievable by default. We formally define interference incentives and show that the future task approach with a baseline policy avoids these incentives in the deterministic case. Using gridworld environments that test for side effects and interference, we show that our method avoids interference and is more effective for avoiding side effects than the common approach of penalizing irreversible actions.

One difficulty in using artificial agents for human-assistive applications lies in the challenge of accurately assisting with a person's goal(s). Existing methods tend to rely on inferring the human's goal, which is challenging when there are many potential goals or when the set of candidate goals is difficult to identify. We propose a new paradigm for assistance by instead increasing the human's ability to control their environment, and formalize this approach by augmenting reinforcement learning with human empowerment. This task-agnostic objective increases the person's autonomy and ability to achieve any eventual state. We test our approach against assistance based on goal inference, highlighting scenarios where our method overcomes failure modes stemming from goal ambiguity or misspecification. As existing methods for estimating empowerment in continuous domains are computationally hard, precluding its use in real time learned assistance, we also propose an efficient empowerment-inspired proxy metric. Using this, we are able to successfully demonstrate our method in a shared autonomy user study for a challenging simulated teleoperation task with human-in-the-loop training.

Supervised learning requires a large amount of training data, limiting its application where labeled data is scarce. To compensate for data scarcity, one possible method is to utilize auxiliary tasks to provide additional supervision for the main task. Assigning and optimizing the importance weights for different auxiliary tasks remains an crucial and largely understudied research question. In this work, we propose a method to automatically reweight auxiliary tasks in order to reduce the data requirement on the main task. Specifically, we formulate the weighted likelihood function of auxiliary tasks as a surrogate prior for the main task. By adjusting the auxiliary task weights to minimize the divergence between the surrogate prior and the true prior of the main task, we obtain a more accurate prior estimation, achieving the goal of minimizing the required amount of training data for the main task and avoiding a costly grid search. In multiple experimental settings (e.g. semi-supervised learning, multi-label classification), we demonstrate that our algorithm can effectively utilize limited labeled data of the main task with the benefit of auxiliary tasks compared with previous task reweighting methods. We also show that under extreme cases with only a few extra examples (e.g. few-shot domain adaptation), our algorithm results in significant improvement over the baseline. Our code and video is available at https://sites.google.com/view/auxiliary-task-reweighting.

Autoregressive models use chain rule to define a joint probability distribution as a product of conditionals. These conditionals need to be normalized, imposing constraints on the functional families that can be used. To increase flexibility, we propose autoregressive conditional score models (AR-CSM) where we parameterize the joint distribution in terms of the derivatives of univariate log-conditionals (scores), which need not be normalized. To train AR-CSM, we introduce a new divergence between distributions named Composite Score Matching (CSM). For AR-CSM models, this divergence between data and model distributions can be computed and optimized efficiently, requiring no expensive sampling or adversarial training. Compared to previous score matching algorithms, our method is more scalable to high dimensional data and more stable to optimize. We show with extensive experimental results that it can be applied to density estimation on synthetic data, image generation, image denoising, and training latent variable models with implicit encoders.

Linear relaxation based perturbation analysis (LiRPA) for neural networks, which computes provable linear bounds of output neurons given a certain amount of input perturbation, has become a core component in robustness verification and certified defense. The majority of LiRPA-based methods focus on simple feed-forward networks and need particular manual derivations and implementations when extended to other architectures. In this paper, we develop an automatic framework to enable perturbation analysis on any neural network structures, by generalizing existing LiRPA algorithms such as CROWN to operate on general computational graphs. The flexibility, differentiability and ease of use of our framework allow us to obtain state-of-the-art results on LiRPA based certified defense on fairly complicated networks like DenseNet, ResNeXt and Transformer that are not supported by prior works. Our framework also enables loss fusion, a technique that significantly reduces the computational complexity of LiRPA for certified defense. For the first time, we demonstrate LiRPA based certified defense on Tiny ImageNet and Downscaled ImageNet where previous approaches cannot scale to due to the relatively large number of classes. Our work also yields an open-source library for the community to apply LiRPA to areas beyond certified defense without much LiRPA expertise, e.g., we create a neural network with a provably flat optimization landscape by applying LiRPA to network parameters. Our open source library is available at https://github.com/KaidiXu/auto_LiRPA.

Continually solving new, unsolved tasks is the key to learning diverse behaviors. Through reinforcement learning (RL), we have made massive strides towards solving tasks that have a single goal. However, in the multi-task domain, where an agent needs to reach multiple goals, the choice of training goals can largely affect sample efficiency. When biological agents learn, there is often an organized and meaningful order to which learning happens. Inspired by this, we propose setting up an automatic curriculum for goals that the agent needs to solve. Our key insight is that if we can sample goals at the frontier of the set of goals that an agent is able to reach, it will provide a significantly stronger learning signal compared to randomly sampled goals. To operationalize this idea, we introduce a goal proposal module that prioritizes goals that maximize the epistemic uncertainty of the Q-function of the policy. This simple technique samples goals that are neither too hard nor too easy for the agent to solve, hence enabling continual improvement. We evaluate our method across 13 multi-goal robotic tasks and 5 navigation tasks, and demonstrate performance gains over current state-of-the-art methods.

Data-driven design is making headway into a number of application areas, including protein, small-molecule, and materials engineering. The design goal is to construct an object with desired properties, such as a protein that binds to a therapeutic target, or a superconducting material with a higher critical temperature than previously observed. To that end, costly experimental measurements are being replaced with calls to high-capacity regression models trained on labeled data, which can be leveraged in an in silico search for design candidates. However, the design goal necessitates moving into regions of the design space beyond where such models were trained. Therefore, one can ask: should the regression model be altered as the design algorithm explores the design space, in the absence of new data? Herein, we answer this question in the affirmative. In particular, we (i) formalize the data-driven design problem as a non-zero-sum game, (ii) develop a principled strategy for retraining the regression model as the design algorithm proceeds---what we refer to as autofocusing, and (iii) demonstrate the promise of autofocusing empirically.

Autoencoders (AE) aim to reproduce the output from the input. They may hence tend to overfit towards learning the identity-function between the input and output, i.e., they may predict each feature in the output from itself in the input. This is not useful, however, when AEs are used for prediction tasks in the presence of noise in the data. It may seem intuitively evident that this kind of overfitting is prevented by training a denoising AE, as the dropped-out features have to be predicted from the other features. In this paper, we consider linear autoencoders, as they facilitate analytic solutions, and first show that denoising / dropout actually prevents the overfitting towards the identity-function only to the degree that it is penalized by the induced L2-norm regularization. In the main theorem of this paper, we show that the emphasized denoising AE is indeed capable of completely eliminating the overfitting towards the identity-function. Our derivations reveal several new insights, including the closed-form solution of the full-rank model, as well as a new (near-)orthogonality constraint in the low-rank model. While this constraint is conceptually very different from the regularizers recently proposed, their resulting effects on the learned embeddings are empirically similar. Our experiments on three well-known data-sets corroborate the various theoretical insights derived in this paper.

Synchronization is a key step in data-parallel distributed machine learning (ML). Different synchronization systems and strategies perform differently, and to achieve optimal parallel training throughput requires synchronization strategies that adapt to model structures and cluster configurations. Existing synchronization systems often only consider a single or a few synchronization aspects, and the burden of deciding the right synchronization strategy is then placed on the ML practitioners, who may lack the required expertise. In this paper, we develop a model- and resource-dependent representation for synchronization, which unifies multiple synchronization aspects ranging from architecture, message partitioning, placement scheme, to communication topology. Based on this representation, we build an end-to-end pipeline, AutoSync, to automatically optimize synchronization strategies given model structures and resource specifications, lowering the bar for data-parallel distributed ML. By learning from low-shot data collected in only 200 trial runs, AutoSync can discover synchronization strategies up to 1.6x better than manually optimized ones. We develop transfer-learning mechanisms to further reduce the auto-optimization cost -- the simulators can transfer among similar model architectures, among similar cluster configurations, or both. We also present a dataset that contains over 10000 synchronization strategies and run-time pairs on a diverse set of models and cluster specifications.

Hybrid Privacy-Preserving Neural Network (HPPNN) implementing linear layers by Homomorphic Encryption (HE) and nonlinear layers by Garbled Circuit (GC) is one of the most promising secure solutions to emerging Machine Learning as a Service (MLaaS). Unfortunately, a HPPNN suffers from long inference latency, e.g., $\sim100$ seconds per image, which makes MLaaS unsatisfactory. Because HE-based linear layers of a HPPNN cost $93\%$ inference latency, it is critical to select a set of HE parameters to minimize computational overhead of linear layers. Prior HPPNNs over-pessimistically select huge HE parameters to maintain large noise budgets, since they use the same set of HE parameters for an entire network and ignore the error tolerance capability of a network. In this paper, for fast and accurate secure neural network inference, we propose an automated layer-wise parameter selector, AutoPrivacy, that leverages deep reinforcement learning to automatically determine a set of HE parameters for each linear layer in a HPPNN. The learning-based HE parameter selection policy outperforms conventional rule-based HE parameter selection policy. Compared to prior HPPNNs, AutoPrivacy-optimized HPPNNs reduce inference latency by $53\%\sim70\%$ with negligible loss of accuracy.