Understanding the generalization of deep neural networks is one of the most important tasks in deep learning. Although much progress has been made, theoretical error bounds still often behave disparately from empirical observations. In this work, we develop margin-based generalization bounds, where the margins are normalized with optimal transport costs between independent random subsets sampled from the training distribution. In particular, the optimal transport cost can be interpreted as a generalization of variance which captures the structural properties of the learned feature space. Our bounds robustly predict the generalization error, given training data and network parameters, on large scale datasets. Theoretically, we demonstrate that the concentration and separation of features play crucial roles in generalization, supporting empirical results in the literature. The code is available at \url{//github.com/chingyaoc/kV-Margin}.
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In graph analysis, a classic task consists in computing similarity measures between (groups of) nodes. In latent space random graphs, nodes are associated to unknown latent variables. One may then seek to compute distances directly in the latent space, using only the graph structure. In this paper, we show that it is possible to consistently estimate entropic-regularized Optimal Transport (OT) distances between groups of nodes in the latent space. We provide a general stability result for entropic OT with respect to perturbations of the cost matrix. We then apply it to several examples of random graphs, such as graphons or $\epsilon$-graphs on manifolds. Along the way, we prove new concentration results for the so-called Universal Singular Value Thresholding estimator, and for the estimation of geodesic distances on a manifold.
We consider a platform's problem of collecting data from privacy sensitive users to estimate an underlying parameter of interest. We formulate this question as a Bayesian-optimal mechanism design problem, in which an individual can share her (verifiable) data in exchange for a monetary reward or services, but at the same time has a (private) heterogeneous privacy cost which we quantify using differential privacy. We consider two popular differential privacy settings for providing privacy guarantees for the users: central and local. In both settings, we establish minimax lower bounds for the estimation error and derive (near) optimal estimators for given heterogeneous privacy loss levels for users. Building on this characterization, we pose the mechanism design problem as the optimal selection of an estimator and payments that will elicit truthful reporting of users' privacy sensitivities. Under a regularity condition on the distribution of privacy sensitivities we develop efficient algorithmic mechanisms to solve this problem in both privacy settings. Our mechanism in the central setting can be implemented in time $\mathcal{O}(n \log n)$ where $n$ is the number of users and our mechanism in the local setting admits a Polynomial Time Approximation Scheme (PTAS).
Measure-preserving neural networks are well-developed invertible models, however, their approximation capabilities remain unexplored. This paper rigorously analyses the approximation capabilities of existing measure-preserving neural networks including NICE and RevNets. It is shown that for compact $U \subset \R^D$ with $D\geq 2$, the measure-preserving neural networks are able to approximate arbitrary measure-preserving map $\psi: U\to \R^D$ which is bounded and injective in the $L^p$-norm. In particular, any continuously differentiable injective map with $\pm 1$ determinant of Jacobian are measure-preserving, thus can be approximated.
Imbalanced datasets are commonplace in modern machine learning problems. The presence of under-represented classes or groups with sensitive attributes results in concerns about generalization and fairness. Such concerns are further exacerbated by the fact that large capacity deep nets can perfectly fit the training data and appear to achieve perfect accuracy and fairness during training, but perform poorly during test. To address these challenges, we propose AutoBalance, a bi-level optimization framework that automatically designs a training loss function to optimize a blend of accuracy and fairness-seeking objectives. Specifically, a lower-level problem trains the model weights, and an upper-level problem tunes the loss function by monitoring and optimizing the desired objective over the validation data. Our loss design enables personalized treatment for classes/groups by employing a parametric cross-entropy loss and individualized data augmentation schemes. We evaluate the benefits and performance of our approach for the application scenarios of imbalanced and group-sensitive classification. Extensive empirical evaluations demonstrate the benefits of AutoBalance over state-of-the-art approaches. Our experimental findings are complemented with theoretical insights on loss function design and the benefits of train-validation split. All code is available open-source.
Transformers are state-of-the-art in a wide range of NLP tasks and have also been applied to many real-world products. Understanding the reliability and certainty of transformer model predictions is crucial for building trustable machine learning applications, e.g., medical diagnosis. Although many recent transformer extensions have been proposed, the study of the uncertainty estimation of transformer models is under-explored. In this work, we propose a novel way to enable transformers to have the capability of uncertainty estimation and, meanwhile, retain the original predictive performance. This is achieved by learning a hierarchical stochastic self-attention that attends to values and a set of learnable centroids, respectively. Then new attention heads are formed with a mixture of sampled centroids using the Gumbel-Softmax trick. We theoretically show that the self-attention approximation by sampling from a Gumbel distribution is upper bounded. We empirically evaluate our model on two text classification tasks with both in-domain (ID) and out-of-domain (OOD) datasets. The experimental results demonstrate that our approach: (1) achieves the best predictive performance and uncertainty trade-off among compared methods; (2) exhibits very competitive (in most cases, improved) predictive performance on ID datasets; (3) is on par with Monte Carlo dropout and ensemble methods in uncertainty estimation on OOD datasets.
Binary neural networks (BNNs) represent original full-precision weights and activations into 1-bit with sign function. Since the gradient of the conventional sign function is almost zero everywhere which cannot be used for back-propagation, several attempts have been proposed to alleviate the optimization difficulty by using approximate gradient. However, those approximations corrupt the main direction of factual gradient. To this end, we propose to estimate the gradient of sign function in the Fourier frequency domain using the combination of sine functions for training BNNs, namely frequency domain approximation (FDA). The proposed approach does not affect the low-frequency information of the original sign function which occupies most of the overall energy, and high-frequency coefficients will be ignored to avoid the huge computational overhead. In addition, we embed a noise adaptation module into the training phase to compensate the approximation error. The experiments on several benchmark datasets and neural architectures illustrate that the binary network learned using our method achieves the state-of-the-art accuracy. Code will be available at \textit{//gitee.com/mindspore/models/tree/master/research/cv/FDA-BNN}.
Optimal transport distances have found many applications in machine learning for their capacity to compare non-parametric probability distributions. Yet their algorithmic complexity generally prevents their direct use on large scale datasets. Among the possible strategies to alleviate this issue, practitioners can rely on computing estimates of these distances over subsets of data, {\em i.e.} minibatches. While computationally appealing, we highlight in this paper some limits of this strategy, arguing it can lead to undesirable smoothing effects. As an alternative, we suggest that the same minibatch strategy coupled with unbalanced optimal transport can yield more robust behavior. We discuss the associated theoretical properties, such as unbiased estimators, existence of gradients and concentration bounds. Our experimental study shows that in challenging problems associated to domain adaptation, the use of unbalanced optimal transport leads to significantly better results, competing with or surpassing recent baselines.
We address the question of characterizing and finding optimal representations for supervised learning. Traditionally, this question has been tackled using the Information Bottleneck, which compresses the inputs while retaining information about the targets, in a decoder-agnostic fashion. In machine learning, however, our goal is not compression but rather generalization, which is intimately linked to the predictive family or decoder of interest (e.g. linear classifier). We propose the Decodable Information Bottleneck (DIB) that considers information retention and compression from the perspective of the desired predictive family. As a result, DIB gives rise to representations that are optimal in terms of expected test performance and can be estimated with guarantees. Empirically, we show that the framework can be used to enforce a small generalization gap on downstream classifiers and to predict the generalization ability of neural networks.
Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.
In this paper, we propose to tackle the problem of reducing discrepancies between multiple domains referred to as multi-source domain adaptation and consider it under the target shift assumption: in all domains we aim to solve a classification problem with the same output classes, but with labels' proportions differing across them. We design a method based on optimal transport, a theory that is gaining momentum to tackle adaptation problems in machine learning due to its efficiency in aligning probability distributions. Our method performs multi-source adaptation and target shift correction simultaneously by learning the class probabilities of the unlabeled target sample and the coupling allowing to align two (or more) probability distributions. Experiments on both synthetic and real-world data related to satellite image segmentation task show the superiority of the proposed method over the state-of-the-art.
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