DeepNLP/NIPS-2020-Accepted-Papers huggingface dataset:
Unbalanced Sobolev Descent 
Authors: Youssef Mroueh, Mattia Rigotti

Abstract: We introduce Unbalanced Sobolev Descent (USD), a particle descent algorithm for transporting a high dimensional source distribution to a target distribution that does not necessarily have the same mass. We define the Sobolev-Fisher discrepancy between distributions and show that it relates to advection-reaction transport equations and the Wasserstein-Fisher-Rao metric between distributions. USD transports particles along gradient flows of the witness function of the Sobolev-Fisher discrepancy (advection step) and reweighs the mass of particles with respect to this witness function (reaction step). The reaction step can be thought of as a birth-death process of the particles with rate of growth proportional to the witness function. When the Sobolev-Fisher witness function is estimated in a Reproducing Kernel Hilbert Space (RKHS), under mild assumptions we show that USD converges asymptotically (in the limit of infinite particles) to the target distribution in the Maximum Mean Discrepancy (MMD) sense. We then give two methods to estimate the Sobolev-Fisher witness with neural networks, resulting in two Neural USD algorithms. The first one implements the reaction step with mirror descent on the weights, while the second implements it through a birth-death process of particles. We show on synthetic examples that USD transports distributions with or without conservation of mass faster than previous particle descent algorithms, and finally demonstrate its use for molecular biology analyses where our method is naturally suited to match developmental stages of populations of differentiating cells based on their single-cell RNA sequencing profile. Code is available at http://github.com/ibm/usd.
Identifying Mislabeled Data using the Area Under the Margin Ranking
Authors: Geoff Pleiss, Tianyi Zhang, Ethan Elenberg, Kilian Q. Weinberger

Abstract: Not all data in a typical training set help with generalization; some samples can be overly ambiguous or outrightly mislabeled. This paper introduces a new method to identify such samples and mitigate their impact when training neural networks. At the heart of our algorithm is the Area Under the Margin (AUM) statistic, which exploits differences in the training dynamics of clean and mislabeled samples. A simple procedure - adding an extra class populated with purposefully mislabeled threshold samples - learns a AUM upper bound that isolates mislabeled data. This approach consistently improves upon prior work on synthetic and real-world datasets. On the WebVision50 classification task our method removes 17% of training data, yielding a 1.6% (absolute) improvement in test error. On CIFAR100 removing 13% of the data leads to a 1.2% drop in error.
Combining Deep Reinforcement Learning and Search for Imperfect-Information Games
Authors: Noam Brown, Anton Bakhtin, Adam Lerer, Qucheng Gong

Abstract: The combination of deep reinforcement learning and search at both training and test time is a powerful paradigm that has led to a number of successes in single-agent settings and perfect-information games, best exemplified by AlphaZero. However, prior algorithms of this form cannot cope with imperfect-information games. This paper presents ReBeL, a general framework for self-play reinforcement learning and search that provably converges to a Nash equilibrium in any two-player zero-sum game. In the simpler setting of perfect-information games, ReBeL reduces to an algorithm similar to AlphaZero. Results in two different imperfect-information games show ReBeL converges to an approximate Nash equilibrium. We also show ReBeL achieves superhuman performance in heads-up no-limit Texas hold'em poker, while using far less domain knowledge than any prior poker AI.
High-Throughput Synchronous Deep RL
Authors: Iou-Jen Liu, Raymond Yeh, Alexander Schwing

Abstract: Various parallel actor-learner methods reduce long training times for deep reinforcement learning. Synchronous methods enjoy training stability while having lower data throughput. In contrast, asynchronous methods achieve high throughput but suffer from stability issues and lower sample efficiency due to ‘stale policies.’ To combine the advantages of both methods we propose High-Throughput Synchronous Deep Reinforcement Learning (HTS-RL). In HTS-RL, we perform learning and rollouts concurrently, devise a system design which avoids ‘stale policies’ and ensure that actors interact with environment replicas in an asynchronous manner while maintaining full determinism. We evaluate our approach on Atari games and the Google Research Football environment. Compared to synchronous baselines, HTS-RL is 2−6X faster. Compared to state-of-the-art asynchronous methods, HTS-RL has competitive throughput and consistently achieves higher average episode rewards.
Contrastive Learning with Adversarial Examples 
Authors: Chih-Hui Ho, Nuno Nvasconcelos

Abstract: Contrastive learning (CL) is a popular technique for self-supervised learning (SSL) of visual representations. It uses pairs of augmentations of unlabeled training examples to define a classification task for pretext learning of a deep embedding. Despite extensive works in augmentation procedures, prior works do not address the selection of challenging negative pairs, as images within a sampled batch are treated independently. This paper addresses the problem, by introducing a new family of adversarial examples for constrastive learning and using these examples to define a new adversarial training algorithm for SSL, denoted as CLAE. When compared to standard CL, the use of adversarial examples creates more challenging positive pairs and adversarial training produces harder negative pairs by accounting for all images in a batch during the optimization. CLAE is compatible with many CL methods in the literature. Experiments show that it improves the performance of several existing CL baselines on multiple datasets.
Mixed Hamiltonian Monte Carlo for Mixed Discrete and Continuous Variables
Authors: Guangyao Zhou

Abstract: Hamiltonian Monte Carlo (HMC) has emerged as a powerful Markov Chain Monte Carlo (MCMC) method to sample from complex continuous distributions. However, a fundamental limitation of HMC is that it can not be applied to distributions with mixed discrete and continuous variables. In this paper, we propose mixed HMC (M-HMC) as a general framework to address this limitation. M-HMC is a novel family of MCMC algorithms that evolves the discrete and continuous variables in tandem, allowing more frequent updates of discrete variables while maintaining HMC's ability to suppress random-walk behavior. We establish M-HMC's theoretical properties, and present an efficient implementation with Laplace momentum that introduces minimal overhead compared to existing HMC methods. The superior performances of M-HMC over existing methods are demonstrated with numerical experiments on Gaussian mixture models (GMMs), variable selection in Bayesian logistic regression (BLR), and correlated topic models (CTMs).
Adversarial Sparse Transformer for Time Series Forecasting
Authors: Sifan Wu, Xi Xiao, Qianggang Ding, Peilin Zhao, Ying Wei, Junzhou Huang

Abstract: Many approaches have been proposed for time series forecasting, in light of its significance in wide applications including business demand prediction. 
However, the existing methods suffer from two key limitations. Firstly, most point prediction models only predict an exact value of each time step without flexibility, which can hardly capture the stochasticity of data. Even probabilistic prediction using the likelihood estimation suffers these problems in the same way. Besides, most of them use the auto-regressive generative mode, where ground-truth is provided during training and replaced by the network’s own one-step ahead output during inference, causing the error accumulation in inference. Thus they may fail to forecast time series for long time horizon due to the error accumulation. To solve these issues, in this paper, we propose a new time series forecasting model -- Adversarial Sparse Transformer (AST), based on Generated Adversarial Networks (GANs). Specifically, AST adopts a Sparse Transformer as the generator to learn a sparse attention map for time series forecasting, and uses a discriminator to improve the prediction performance from sequence level. Extensive experiments on several real-world datasets show the effectiveness and efficiency of our method.
The Surprising Simplicity of the Early-Time Learning Dynamics of Neural Networks
Authors: Wei Hu, Lechao Xiao, Ben Adlam, Jeffrey Pennington

Abstract: Modern neural networks are often regarded as complex black-box functions whose behavior is difficult to understand owing to their nonlinear dependence on the data and the nonconvexity in their loss landscapes. In this work, we show that these common perceptions can be completely false in the early phase of learning. In particular, we formally prove that, for a class of well-behaved input distributions, the early-time learning dynamics of a two-layer fully-connected neural network can be mimicked by training a simple linear model on the inputs. We additionally argue that this surprising simplicity can persist in networks with more layers and with convolutional architecture, which we verify empirically. Key to our analysis is to bound the spectral norm of the difference between the Neural Tangent Kernel (NTK) and an affine transform of the data kernel; however, unlike many previous results utilizing the NTK, we do not require the network to have disproportionately large width, and the network is allowed to escape the kernel regime later in training.
CLEARER: Multi-Scale Neural Architecture Search for Image Restoration
Authors: Yuanbiao Gou, Boyun Li, Zitao Liu, Songfan Yang, Xi Peng

Abstract: Multi-scale neural networks have shown effectiveness in image restoration tasks, which are usually designed and integrated in a handcrafted manner. Different from the existing labor-intensive handcrafted architecture design paradigms, we present a novel method, termed as multi-sCaLe nEural ARchitecture sEarch for image Restoration (CLEARER), which is a speciﬁcally designed neural architecture search (NAS) for image restoration. Our contributions are twofold. On one hand, we design a multi-scale search space that consists of three task-ﬂexible modules. Namely, 1) Parallel module that connects multi-resolution neural blocks in parallel, while preserving the channels and spatial-resolution in each neural block, 2) Transition module remains the existing multi-resolution features while extending them to a lower resolution, 3) Fusion module integrates multi-resolution features by passing the features of the parallel neural blocks to the current neural blocks. On the other hand, we present novel losses which could 1) balance the tradeoff between the model complexity and performance, which is highly expected to image restoration; and 2) relax the discrete architecture parameters into a continuous distribution which approximates to either 0 or 1. As a result, a differentiable strategy could be employed to search when to fuse or extract multi-resolution features, while the discretization issue faced by the gradient-based NAS could be alleviated. The proposed CLEARER could search a promising architecture in two GPU hours. Extensive experiments show the promising performance of our method comparing with nine image denoising methods and eight image deraining approaches in quantitative and qualitative evaluations. The codes are available at https://github.com/limit-scu.
Hierarchical Gaussian Process Priors for Bayesian Neural Network Weights
Authors: Theofanis Karaletsos, Thang D. Bui

Abstract: Probabilistic neural networks are typically modeled with independent weight priors, which do not capture weight correlations in the prior and do not provide a parsimonious interface to express properties in function space.
A desirable class of priors would represent weights compactly, capture correlations between weights, facilitate calibrated reasoning about uncertainty, and allow inclusion of prior knowledge about the function space such as periodicity or dependence on contexts such as inputs.
To this end, this paper introduces two innovations: (i) a Gaussian process-based hierarchical model for network weights based on unit embeddings that can flexibly encode correlated weight structures, and (ii) input-dependent versions of these weight priors that can provide convenient ways to regularize the function space through the use of kernels defined on contextual inputs.
We show these models provide desirable test-time uncertainty estimates on out-of-distribution data, demonstrate cases of modeling inductive biases for neural networks with kernels which help both interpolation and extrapolation from training data, and demonstrate competitive predictive performance on an active learning benchmark.
Compositional Explanations of Neurons
Authors: Jesse Mu, Jacob Andreas

Abstract: We describe a procedure for explaining neurons in deep representations by identifying compositional logical concepts that closely approximate neuron behavior. Compared to prior work that uses atomic labels as explanations, analyzing neurons compositionally allows us to more precisely and expressively characterize their behavior. We use this procedure to answer several questions on interpretability in models for vision and natural language processing. First, we examine the kinds of abstractions learned by neurons. In image classification, we find that many neurons learn highly abstract but semantically coherent visual concepts, while other polysemantic neurons detect multiple unrelated features; in natural language inference (NLI), neurons learn shallow lexical heuristics from dataset biases. Second, we see whether compositional explanations give us insight into model performance: vision neurons that detect human-interpretable concepts are positively correlated with task performance, while NLI neurons that fire for shallow heuristics are negatively correlated with task performance. Finally, we show how compositional explanations provide an accessible way for end users to produce simple "copy-paste" adversarial examples that change model behavior in predictable ways.
Calibrated Reliable Regression using Maximum Mean Discrepancy
Authors: Peng Cui, Wenbo Hu, Jun Zhu

Abstract: Accurate quantification of uncertainty is crucial for real-world applications of machine learning. However, modern deep neural networks still produce unreliable predictive uncertainty, often yielding over-confident predictions. In this paper, we are concerned with getting well-calibrated predictions in regression tasks. We propose the calibrated regression method using the maximum mean discrepancy by minimizing the kernel embedding measure. Theoretically, the calibration error of our method asymptotically converges to zero when the sample size is large enough. Experiments on non-trivial real datasets show that our method can produce well-calibrated and sharp prediction intervals, which outperforms the related state-of-the-art methods.
Directional convergence and alignment in deep learning
Authors: Ziwei Ji, Matus Telgarsky

Abstract: In this paper, we show that although the minimizers of cross-entropy and related classification losses are off at infinity, network weights learned by gradient flow converge in direction, with an immediate corollary that network predictions, training errors, and the margin distribution also converge.  This proof holds for deep homogeneous networks — a broad class of networks allowing for ReLU, max-pooling, linear, and convolutional layers — and we additionally provide empirical support not just close to the theory (e.g., the AlexNet), but also on non-homogeneous networks (e.g., the DenseNet).  If the network further has locally Lipschitz gradients, we show that these gradients also converge in direction, and asymptotically align with the gradient flow path, with consequences on margin maximization, convergence of saliency maps, and a few other settings.  Our analysis complements and is distinct from the well-known neural tangent and mean-field theories, and in particular makes no requirements on network width and initialization, instead merely requiring perfect classification accuracy.  The proof proceeds by developing a theory of unbounded nonsmooth Kurdyka-Łojasiewicz inequalities for functions definable in an o-minimal structure, and is also applicable outside deep learning.
Functional Regularization for Representation Learning: A Unified Theoretical Perspective
Authors: Siddhant Garg, Yingyu Liang

Abstract: Unsupervised and self-supervised learning approaches have become a crucial tool to learn representations for downstream prediction tasks. While these approaches are widely used in practice and achieve impressive empirical gains, their theoretical understanding largely lags behind. Towards bridging this gap, we present a unifying perspective where several such approaches can be viewed as imposing a regularization on the representation via a learnable function using unlabeled data. We propose a discriminative theoretical framework for analyzing the sample complexity of these approaches, which generalizes the framework of (Balcan and Blum, 2010) to allow learnable regularization functions. Our sample complexity bounds show that, with carefully chosen hypothesis classes to exploit the structure in the data, these learnable regularization functions can prune the hypothesis space, and help reduce the amount of labeled data needed. We then provide two concrete examples of functional regularization, one using auto-encoders and the other using masked self-supervision, and apply our framework to quantify the reduction in the sample complexity bound of labeled data. We also provide complementary empirical results to support our analysis.
Provably Efficient Online Hyperparameter Optimization with Population-Based Bandits
Authors: Jack Parker-Holder, Vu Nguyen, Stephen J. Roberts

Abstract: Many of the recent triumphs in machine learning are dependent on well-tuned hyperparameters. This is particularly prominent in reinforcement learning (RL) where a small change in the configuration can lead to failure. Despite the importance of tuning hyperparameters, it remains expensive and is often done in a naive and laborious way. A recent solution to this problem is Population Based Training (PBT) which  updates both weights and hyperparameters in a \emph{single training run} of a population of agents. PBT has been shown to be particularly effective in RL, leading to widespread use in the field. However, PBT lacks theoretical guarantees since it relies on random heuristics to explore the hyperparameter space. This inefficiency means it typically requires vast computational resources, which is prohibitive for many small and medium sized labs. In this work, we introduce the first provably efficient PBT-style algorithm, Population-Based Bandits (PB2). PB2 uses a probabilistic model to guide the search in an efficient way, making it possible to discover high performing hyperparameter configurations with far fewer agents than typically required by PBT. We show in a series of RL experiments that PB2 is able to achieve high performance with a modest computational budget.
Understanding Global Feature Contributions With Additive Importance Measures
Authors: Ian Covert, Scott M. Lundberg, Su-In Lee

Abstract: Understanding the inner workings of complex machine learning models is a long-standing problem and most recent research has focused on local interpretability. To assess the role of individual input features in a global sense, we explore the perspective of defining feature importance through the predictive power associated with each feature. We introduce two notions of predictive power (model-based and universal) and formalize this approach with a framework of additive importance measures, which unifies numerous methods in the literature. We then propose SAGE, a model-agnostic method that quantifies predictive power while accounting for feature interactions. Our experiments show that SAGE can be calculated efficiently and that it assigns more accurate importance values than other methods.
Online Non-Convex Optimization with Imperfect Feedback
Authors: Amélie Héliou, Matthieu Martin, Panayotis Mertikopoulos, Thibaud Rahier

Abstract: We consider the problem of online learning with non-convex losses. In terms of feedback, we assume that the learner observes – or otherwise constructs – an inexact model for the loss function encountered at each stage, and we propose a mixed-strategy learning policy based on dual averaging. In this general context, we derive a series of tight regret minimization guarantees, both for the learner’s static (external) regret, as well as the regret incurred against the best dynamic policy in hindsight. Subsequently, we apply this general template to the case where the learner only has access to the actual loss incurred at each stage of the process. This is achieved by means of a kernel-based estimator which generates an inexact model for each round’s loss function using only the learner’s realized losses as input.
Co-Tuning for Transfer Learning
Authors: Kaichao You, Zhi Kou, Mingsheng Long, Jianmin Wang

Abstract: Fine-tuning pre-trained deep neural networks (DNNs) to a target dataset, also known as transfer learning, is widely used in computer vision and NLP. Because task-specific layers mainly contain categorical information and categories vary with datasets, practitioners only \textit{partially} transfer pre-trained models by discarding task-specific layers and fine-tuning bottom layers. However, it is a reckless loss to simply discard task-specific parameters who take up as many as $20\%$ of the total parameters in pre-trained models. To \textit{fully} transfer pre-trained models, we propose a two-step framework named \textbf{Co-Tuning}: (i)  learn the relationship between source categories and target categories from the pre-trained model and calibrated predictions; (ii) target labels (one-hot labels), as well as source labels (probabilistic labels) translated by the category relationship, collaboratively supervise the fine-tuning process. A simple instantiation of the framework shows strong empirical results in four visual classification tasks and one NLP classification task, bringing up to $20\%$ relative improvement. While state-of-the-art fine-tuning techniques mainly focus on how to impose regularization when data are not abundant, Co-Tuning works not only in medium-scale datasets (100 samples per class) but also in large-scale datasets (1000 samples per class) where regularization-based methods bring no gains over the vanilla fine-tuning. Co-Tuning relies on a typically valid assumption that the pre-trained dataset is diverse enough, implying its broad application area.
Multifaceted Uncertainty Estimation for Label-Efficient Deep Learning
Authors: Weishi Shi, Xujiang Zhao, Feng Chen, Qi Yu

Abstract: We present a novel multi-source uncertainty prediction approach that enables deep learning (DL) models to be actively trained with much less labeled data. By leveraging the second-order uncertainty representation provided by subjective logic (SL), we conduct evidence-based theoretical analysis and formally decompose the predicted entropy over multiple classes into two distinct sources of uncertainty: vacuity and dissonance, caused by lack of evidence and conflict of strong evidence, respectively. The evidence based entropy decomposition provides deeper insights on the nature of uncertainty, which can help effectively explore a large and high-dimensional unlabeled data space. We develop a novel loss function that augments DL based evidence prediction with uncertainty anchor sample identification. The accurately estimated multiple sources of uncertainty are systematically integrated and dynamically balanced using a data sampling function for label-efficient active deep learning (ADL). Experiments conducted over both synthetic and real data and comparison with competitive AL methods demonstrate the effectiveness of the proposed ADL model.