OpenRaiser/Intern-Atlas huggingface dataset:
Analytic Insights into Structure and Rank of Neural Network Hessian Maps
Venue: Conference NeurIPS 2021
Year: 2021

The Hessian of a neural network captures parameter interactions through second-order derivatives of the loss. It is a fundamental object of study, closely tied to various problems in deep learning, including model design, optimization, and generalization. Most prior work has been empirical, typically focusing on low-rank approximations and heuristics that are blind to the network structure. In contrast, we develop theoretical tools to analyze the range of the Hessian map, providing us with a precise understanding of its rank deficiency as well as the structural reasons behind it. This yields exact formulas and tight upper bounds for the Hessian rank of deep linear networks, allowing for an elegant interpretation in terms of rank deficiency. Moreover, we demonstrate that our bounds remain faithful as an estimate of the numerical Hessian rank, for a larger class of models such as rectified and hyperbolic tangent networks. Further, we also investigate the implications of model architecture (e.g.~width, depth, bias) on the rank deficiency. Overall, our work provides novel insights into the source and extent of redundancy in overparameterized networks.
Well-tuned Simple Nets Excel on Tabular Datasets
Venue: Conference NeurIPS 2021
Year: 2021

Tabular datasets are the last "unconquered castle" for deep learning, with traditional ML methods like Gradient-Boosted Decision Trees still performing strongly even against recent specialized neural architectures. In this paper, we hypothesize that the key to boosting the performance of neural networks lies in rethinking the joint and simultaneous application of a large set of modern regularization techniques. As a result, we propose regularizing plain Multilayer Perceptron (MLP) networks by searching for the optimal combination/cocktail of 13 regularization techniques for each dataset using a joint optimization over the decision on which regularizers to apply and their subsidiary hyperparameters. We empirically assess the impact of these regularization cocktails for MLPs in a large-scale empirical study comprising 40 tabular datasets and demonstrate that (i) well-regularized plain MLPs significantly outperform recent state-of-the-art specialized neural network architectures, and (ii) they even outperform strong traditional ML methods, such as XGBoost.
Combinatorial Pure Exploration with Bottleneck Reward Function
Venue: Conference NeurIPS 2021
Year: 2021

In this paper, we study the Combinatorial Pure Exploration problem with the Bottleneck reward function (CPE-B) under the fixed-confidence (FC) and fixed-budget (FB) settings. In CPE-B, given a set of base arms and a collection of subsets of base arms (super arms) following a certain combinatorial constraint, a learner sequentially plays a base arm and observes its random reward, with the objective of finding the optimal super arm with the maximum bottleneck value, defined as the minimum expected reward of the base arms contained in the super arm. CPE-B captures a variety of practical scenarios such as network routing in communication networks, and its \emph{unique challenges} fall on how to utilize the bottleneck property to save samples and achieve the statistical optimality. None of the existing CPE studies (most of them assume linear rewards) can be adapted to solve such challenges, and thus we develop brand-new techniques to handle them. For the FC setting, we propose novel algorithms with optimal sample complexity for a broad family of instances and establish a matching lower bound to demonstrate the optimality (within a logarithmic factor). For the FB setting, we design an algorithm which achieves the state-of-the-art error probability guarantee and is the first to run efficiently on fixed-budget path instances, compared to existing CPE algorithms. Our experimental results on the top-$k$, path and matching instances validate the empirical superiority of the proposed algorithms over their baselines.
Densely connected normalizing flows
Venue: Conference NeurIPS 2021
Year: 2021

Normalizing flows are bijective mappings between inputs and latent representations with a fully factorized distribution. They are very attractive due to exact likelihood valuation and efficient sampling. However, their effective capacity is often insufficient since the bijectivity constraint limits the model width. We address this issue by incrementally padding intermediate representations with noise. We precondition the noise in accordance with previous invertible units, which we describe as cross-unit coupling. Our invertible glow-like modules increase the model expressivity by fusing a densely connected block with Nystrom self-attention. We refer to our architecture as DenseFlow since both cross-unit and intra-module couplings rely on dense connectivity. Experiments show significant improvements due to the proposed contributions and reveal state-of-the-art density estimation under moderate computing budgets.
Subgame solving without common knowledge
Venue: Conference NeurIPS 2021
Year: 2021

In imperfect-information games, subgame solving is significantly more challenging than in perfect-information games, but in the last few years, such techniques have been developed. They were the key ingredient to the milestone of superhuman play in no-limit Texas hold'em poker. Current subgame-solving techniques analyze the entire common-knowledge closure of the player's current information set, that is, the smallest set of nodes within which it is common knowledge that the current node lies. While this is acceptable in games like poker where the common-knowledge closure is relatively small, many practical games have more complex information structure, which renders the common-knowledge closure impractically large to enumerate or even reasonably approximate. We introduce an approach that overcomes this obstacle, by instead working with only low-order knowledge. Our approach allows an agent, upon arriving at an infoset, to basically prune any node that is no longer reachable, thereby massively reducing the game tree size relative to the common-knowledge subgame. We prove that, as is, our approach can increase exploitability compared to the blueprint strategy. However, we develop three avenues by which safety can be guaranteed. Even without the safety-guaranteeing additions, experiments on medium-sized games show that our approach always reduced exploitability in practical games even when applied at every infoset, and a depth-limited version of it led to -- to our knowledge -- the first strong AI for the challenge problem dark chess.
Fair Algorithms for Multi-Agent Multi-Armed Bandits
Venue: Conference NeurIPS 2021
Year: 2021

We propose a multi-agent variant of the classical multi-armed bandit problem, in which there are $N$ agents and $K$ arms, and pulling an arm generates a (possibly different) stochastic reward for each agent. Unlike the classical multi-armed bandit problem, the goal is not to learn the "best arm"; indeed, each agent may perceive a different arm to be the best for her personally. Instead, we seek to learn a fair distribution over the arms. Drawing on a long line of research in economics and computer science, we use the Nash social welfare as our notion of fairness. We design multi-agent variants of three classic multi-armed bandit algorithms and show that they achieve sublinear regret, which is now measured in terms of the lost Nash social welfare.
On the Stochastic Stability of Deep Markov Models
Venue: Conference NeurIPS 2021
Year: 2021

Deep Markov models (DMM) are generative models that are scalable and expressive generalization of Markov models for representation, learning, and inference problems. However, the fundamental stochastic stability guarantees of such models have not been thoroughly investigated. In this paper, we provide sufficient conditions of DMM's stochastic stability as defined in the context of dynamical systems and propose a stability analysis method based on the contraction of probabilistic maps modeled by deep neural networks. We make connections between the spectral properties of neural network's weights and different types of used activation functions on the stability and overall dynamic behavior of DMMs with Gaussian distributions. Based on the theory, we propose a few practical methods for designing constrained DMMs with guaranteed stability. We empirically substantiate our theoretical results via intuitive numerical experiments using the proposed stability constraints.
Multiwavelet-based Operator Learning for Differential Equations
Venue: Conference NeurIPS 2021
Year: 2021

The solution of a partial differential equation can be obtained by computing the inverse operator map between the input and the solution space. Towards this end, we introduce a \textit{multiwavelet-based neural operator learning scheme} that compresses the associated operator's kernel using fine-grained wavelets. By explicitly embedding the inverse multiwavelet filters, we learn the projection of the kernel onto fixed multiwavelet polynomial bases. The projected kernel is trained at multiple scales derived from using repeated computation of multiwavelet transform. This allows learning the complex dependencies at various scales and results in a resolution-independent scheme. Compare to the prior works, we exploit the fundamental properties of the operator's kernel which enable numerically efficient representation. We perform experiments on the Korteweg-de Vries (KdV) equation, Burgers' equation, Darcy Flow, and Navier-Stokes equation. Compared with the existing neural operator approaches, our model shows significantly higher accuracy and achieves state-of-the-art in a range of datasets. For the time-varying equations, the proposed method exhibits a ($2X-10X$) improvement ($0.0018$ ($0.0033$) relative $L2$ error for Burgers' (KdV) equation). By learning the mappings between function spaces, the proposed method has the ability to find the solution of a high-resolution input after learning from lower-resolution data.
Intermediate Layers Matter in Momentum Contrastive Self Supervised Learning
Venue: Conference NeurIPS 2021
Year: 2021

We show that bringing intermediate layers' representations of two augmented versions of an image closer together in self-supervised learning helps to improve the momentum contrastive (MoCo) method. To this end, in addition to the contrastive loss, we minimize the mean squared error between the intermediate layer representations or make their cross-correlation matrix closer to an identity matrix. Both loss objectives either outperform standard MoCo, or achieve similar performances on three diverse medical imaging datasets: NIH-Chest Xrays, Breast Cancer Histopathology, and Diabetic Retinopathy. The gains of the improved MoCo are especially large in a low-labeled data regime (e.g. 1% labeled data) with an average gain of 5% across three datasets. We analyze the models trained using our novel approach via feature similarity analysis and layer-wise probing. Our analysis reveals that models trained via our approach have higher feature reuse compared to a standard MoCo and learn informative features earlier in the network. Finally, by comparing the output probability distribution of models fine-tuned on small versus large labeled data, we conclude that our proposed method of pre-training leads to lower Kolmogorov-Smirnov distance, as compared to a standard MoCo. This provides additional evidence that our proposed method learns more informative features in the pre-training phase which could be leveraged in a low-labeled data regime.
An Efficient Pessimistic-Optimistic Algorithm for Stochastic Linear Bandits with General Constraints
Venue: Conference NeurIPS 2021
Year: 2021

This paper considers stochastic linear bandits with general nonlinear constraints. The objective is to maximize the expected cumulative reward over horizon $T$ subject to a set of constraints in each round $τ\leq T$. We propose a pessimistic-optimistic algorithm for this problem, which is efficient in two aspects. First, the algorithm yields $\tilde{\cal O}\left(\left(\frac{K^{0.75}}δ+d\right)\sqrtτ\right)$ (pseudo) regret in round $τ\leq T,$ where $K$ is the number of constraints, $d$ is the dimension of the reward feature space, and $δ$ is a Slater's constant; and zero constraint violation in any round $τ>τ',$ where $τ'$ is independent of horizon $T.$ Second, the algorithm is computationally efficient. Our algorithm is based on the primal-dual approach in optimization and includes two components. The primal component is similar to unconstrained stochastic linear bandits (our algorithm uses the linear upper confidence bound algorithm (LinUCB)). The computational complexity of the dual component depends on the number of constraints, but is independent of the sizes of the contextual space, the action space, and the feature space. Thus, the overall computational complexity of our algorithm is similar to that of the linear UCB for unconstrained stochastic linear bandits.
DiBS: Differentiable Bayesian Structure Learning
Venue: Conference NeurIPS 2021
Year: 2021

Bayesian structure learning allows inferring Bayesian network structure from data while reasoning about the epistemic uncertainty -- a key element towards enabling active causal discovery and designing interventions in real world systems. In this work, we propose a general, fully differentiable framework for Bayesian structure learning (DiBS) that operates in the continuous space of a latent probabilistic graph representation. Contrary to existing work, DiBS is agnostic to the form of the local conditional distributions and allows for joint posterior inference of both the graph structure and the conditional distribution parameters. This makes our formulation directly applicable to posterior inference of complex Bayesian network models, e.g., with nonlinear dependencies encoded by neural networks. Using DiBS, we devise an efficient, general purpose variational inference method for approximating distributions over structural models. In evaluations on simulated and real-world data, our method significantly outperforms related approaches to joint posterior inference.
Nonparametric estimation of continuous DPPs with kernel methods
Venue: Conference NeurIPS 2021
Year: 2021

Determinantal Point Process (DPPs) are statistical models for repulsive point patterns. Both sampling and inference are tractable for DPPs, a rare feature among models with negative dependence that explains their popularity in machine learning and spatial statistics. Parametric and nonparametric inference methods have been proposed in the finite case, i.e. when the point patterns live in a finite ground set. In the continuous case, only parametric methods have been investigated, while nonparametric maximum likelihood for DPPs -- an optimization problem over trace-class operators -- has remained an open question. In this paper, we show that a restricted version of this maximum likelihood (MLE) problem falls within the scope of a recent representer theorem for nonnegative functions in an RKHS. This leads to a finite-dimensional problem, with strong statistical ties to the original MLE. Moreover, we propose, analyze, and demonstrate a fixed point algorithm to solve this finite-dimensional problem. Finally, we also provide a controlled estimate of the correlation kernel of the DPP, thus providing more interpretability.
FINE Samples for Learning with Noisy Labels
Venue: Conference NeurIPS 2021
Year: 2021

Modern deep neural networks (DNNs) become frail when the datasets contain noisy (incorrect) class labels. Robust techniques in the presence of noisy labels can be categorized into two folds: developing noise-robust functions or using noise-cleansing methods by detecting the noisy data. Recently, noise-cleansing methods have been considered as the most competitive noisy-label learning algorithms. Despite their success, their noisy label detectors are often based on heuristics more than a theory, requiring a robust classifier to predict the noisy data with loss values. In this paper, we propose a novel detector for filtering label noise. Unlike most existing methods, we focus on each data's latent representation dynamics and measure the alignment between the latent distribution and each representation using the eigendecomposition of the data gram matrix. Our framework, coined as filtering noisy instances via their eigenvectors (FINE), provides a robust detector with derivative-free simple methods having theoretical guarantees. Under our framework, we propose three applications of the FINE: sample-selection approach, semi-supervised learning approach, and collaboration with noise-robust loss functions. Experimental results show that the proposed methods consistently outperform corresponding baselines for all three applications on various benchmark datasets.
Residual2Vec: Debiasing graph embedding with random graphs
Venue: Conference NeurIPS 2021
Year: 2021

Graph embedding maps a graph into a convenient vector-space representation for graph analysis and machine learning applications. Many graph embedding methods hinge on a sampling of context nodes based on random walks. However, random walks can be a biased sampler due to the structural properties of graphs. Most notably, random walks are biased by the degree of each node, where a node is sampled proportionally to its degree. The implication of such biases has not been clear, particularly in the context of graph representation learning. Here, we investigate the impact of the random walks' bias on graph embedding and propose residual2vec, a general graph embedding method that can debias various structural biases in graphs by using random graphs. We demonstrate that this debiasing not only improves link prediction and clustering performance but also allows us to explicitly model salient structural properties in graph embedding.
Training Neural Networks with Fixed Sparse Masks
Venue: Conference NeurIPS 2021
Year: 2021

During typical gradient-based training of deep neural networks, all of the model's parameters are updated at each iteration. Recent work has shown that it is possible to update only a small subset of the model's parameters during training, which can alleviate storage and communication requirements. In this paper, we show that it is possible to induce a fixed sparse mask on the model's parameters that selects a subset to update over many iterations. Our method constructs the mask out of the $k$ parameters with the largest Fisher information as a simple approximation as to which parameters are most important for the task at hand. In experiments on parameter-efficient transfer learning and distributed training, we show that our approach matches or exceeds the performance of other methods for training with sparse updates while being more efficient in terms of memory usage and communication costs. We release our code publicly to promote further applications of our approach.
VATT: Transformers for Multimodal Self-Supervised Learning from Raw Video, Audio and Text
Venue: Conference NeurIPS 2021
Year: 2021

We present a framework for learning multimodal representations from unlabeled data using convolution-free Transformer architectures. Specifically, our Video-Audio-Text Transformer (VATT) takes raw signals as inputs and extracts multimodal representations that are rich enough to benefit a variety of downstream tasks. We train VATT end-to-end from scratch using multimodal contrastive losses and evaluate its performance by the downstream tasks of video action recognition, audio event classification, image classification, and text-to-video retrieval. Furthermore, we study a modality-agnostic, single-backbone Transformer by sharing weights among the three modalities. We show that the convolution-free VATT outperforms state-of-the-art ConvNet-based architectures in the downstream tasks. Especially, VATT's vision Transformer achieves the top-1 accuracy of 82.1% on Kinetics-400, 83.6% on Kinetics-600, 72.7% on Kinetics-700, and 41.1% on Moments in Time, new records while avoiding supervised pre-training. Transferring to image classification leads to 78.7% top-1 accuracy on ImageNet compared to 64.7% by training the same Transformer from scratch, showing the generalizability of our model despite the domain gap between videos and images. VATT's audio Transformer also sets a new record on waveform-based audio event recognition by achieving the mAP of 39.4% on AudioSet without any supervised pre-training. VATT's source code is publicly available.
Learning to Schedule Heuristics in Branch and Bound
Venue: Conference NeurIPS 2021
Year: 2021

Primal heuristics play a crucial role in exact solvers for Mixed Integer Programming (MIP). While solvers are guaranteed to find optimal solutions given sufficient time, real-world applications typically require finding good solutions early on in the search to enable fast decision-making. While much of MIP research focuses on designing effective heuristics, the question of how to manage multiple MIP heuristics in a solver has not received equal attention. Generally, solvers follow hard-coded rules derived from empirical testing on broad sets of instances. Since the performance of heuristics is instance-dependent, using these general rules for a particular problem might not yield the best performance. In this work, we propose the first data-driven framework for scheduling heuristics in an exact MIP solver. By learning from data describing the performance of primal heuristics, we obtain a problem-specific schedule of heuristics that collectively find many solutions at minimal cost. We provide a formal description of the problem and propose an efficient algorithm for computing such a schedule. Compared to the default settings of a state-of-the-art academic MIP solver, we are able to reduce the average primal integral by up to 49% on a class of challenging instances.
MLP-Mixer: An all-MLP Architecture for Vision
Venue: Conference NeurIPS 2021
Year: 2021

Convolutional Neural Networks (CNNs) are the go-to model for computer vision. Recently, attention-based networks, such as the Vision Transformer, have also become popular. In this paper we show that while convolutions and attention are both sufficient for good performance, neither of them are necessary. We present MLP-Mixer, an architecture based exclusively on multi-layer perceptrons (MLPs). MLP-Mixer contains two types of layers: one with MLPs applied independently to image patches (i.e. "mixing" the per-location features), and one with MLPs applied across patches (i.e. "mixing" spatial information). When trained on large datasets, or with modern regularization schemes, MLP-Mixer attains competitive scores on image classification benchmarks, with pre-training and inference cost comparable to state-of-the-art models. We hope that these results spark further research beyond the realms of well established CNNs and Transformers.