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Kernel Stein discrepancies (KSDs) measure the quality of a distributional approximation and can be computed even when the target density has an intractable normalizing constant. Notable applications include the diagnosis of approximate MCMC samplers and goodness-of-fit tests for unnormalized statistical models. The present work analyzes the convergence control properties of KSDs. We first show that standard KSDs used for weak convergence control fail to control moment convergence. To address this limitation, we next provide sufficient conditions under which alternative diffusion KSDs control both moment and weak convergence. As an immediate consequence we develop, for each $q > 0$, the first KSDs known to exactly characterize $q$-Wasserstein convergence.

Adversarially robust models are locally smooth around each data sample so that small perturbations cannot drastically change model outputs. In modern systems, such smoothness is usually obtained via Adversarial Training, which explicitly enforces models to perform well on perturbed examples. In this work, we show the surprising effectiveness of instead regularizing the gradient with respect to model inputs on natural examples only. Penalizing input Gradient Norm is commonly believed to be a much inferior approach. Our analyses identify that the performance of Gradient Norm regularization critically depends on the smoothness of activation functions, and are in fact extremely effective on modern vision transformers that adopt smooth activations over piecewise linear ones (eg, ReLU), contrary to prior belief. On ImageNet-1k, Gradient Norm training achieves > 90% the performance of state-of-the-art PGD-3 Adversarial Training} (52% vs.~56%), while using only 60% computation cost of the state-of-the-art without complex adversarial optimization. Our analyses also highlight the relationship between model robustness and properties of natural input gradients, such as asymmetric sample and channel statistics. Surprisingly, we find model robustness can be significantly improved by simply regularizing its gradients to concentrate on image edges without explicit conditioning on the gradient norm.

We propose a method to measure the similarity of papers and authors by simulating a literature search procedure on citation networks, which is an information retrieval inspired conceptualization of similarity. This transition probability (TP) based approach does not require a curated classification system, avoids clustering complications, and provides a continuous measure of similarity. We perform testing scenarios to explore several versions of the general TP concept and the Node2vec machine-learning technique. We found that TP measures outperform Node2vec in mapping the macroscopic structure of fields. The paper provides a general discussion of how to implement TP similarity measurement, with a particular focus on how to utilize publication-level information to approximate the research interest similarity of individual scientists. This paper is accompanied by a Python package capable of calculating all the tested metrics.

Graph Neural Networks (GNNs) have shown promising results on a broad spectrum of applications. Most empirical studies of GNNs directly take the observed graph as input, assuming the observed structure perfectly depicts the accurate and complete relations between nodes. However, graphs in the real world are inevitably noisy or incomplete, which could even exacerbate the quality of graph representations. In this work, we propose a novel Variational Information Bottleneck guided Graph Structure Learning framework, namely VIB-GSL, in the perspective of information theory. VIB-GSL advances the Information Bottleneck (IB) principle for graph structure learning, providing a more elegant and universal framework for mining underlying task-relevant relations. VIB-GSL learns an informative and compressive graph structure to distill the actionable information for specific downstream tasks. VIB-GSL deduces a variational approximation for irregular graph data to form a tractable IB objective function, which facilitates training stability. Extensive experimental results demonstrate that the superior effectiveness and robustness of VIB-GSL.

Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word ambiguity, (2) word synonymity, and (3) dynamic contextual dependency. To address these challenges, we propose a novel GNN-based sparse structure learning model for inductive document classification. Specifically, a document-level graph is initially generated by a disjoint union of sentence-level word co-occurrence graphs. Our model collects a set of trainable edges connecting disjoint words between sentences and employs structure learning to sparsely select edges with dynamic contextual dependencies. Graphs with sparse structures can jointly exploit local and global contextual information in documents through GNNs. For inductive learning, the refined document graph is further fed into a general readout function for graph-level classification and optimization in an end-to-end manner. Extensive experiments on several real-world datasets demonstrate that the proposed model outperforms most state-of-the-art results, and reveal the necessity to learn sparse structures for each document.

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.

Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.

We propose a new method for event extraction (EE) task based on an imitation learning framework, specifically, inverse reinforcement learning (IRL) via generative adversarial network (GAN). The GAN estimates proper rewards according to the difference between the actions committed by the expert (or ground truth) and the agent among complicated states in the environment. EE task benefits from these dynamic rewards because instances and labels yield to various extents of difficulty and the gains are expected to be diverse -- e.g., an ambiguous but correctly detected trigger or argument should receive high gains -- while the traditional RL models usually neglect such differences and pay equal attention on all instances. Moreover, our experiments also demonstrate that the proposed framework outperforms state-of-the-art methods, without explicit feature engineering.

Deep neural networks (DNNs) have been found to be vulnerable to adversarial examples resulting from adding small-magnitude perturbations to inputs. Such adversarial examples can mislead DNNs to produce adversary-selected results. Different attack strategies have been proposed to generate adversarial examples, but how to produce them with high perceptual quality and more efficiently requires more research efforts. In this paper, we propose AdvGAN to generate adversarial examples with generative adversarial networks (GANs), which can learn and approximate the distribution of original instances. For AdvGAN, once the generator is trained, it can generate adversarial perturbations efficiently for any instance, so as to potentially accelerate adversarial training as defenses. We apply AdvGAN in both semi-whitebox and black-box attack settings. In semi-whitebox attacks, there is no need to access the original target model after the generator is trained, in contrast to traditional white-box attacks. In black-box attacks, we dynamically train a distilled model for the black-box model and optimize the generator accordingly. Adversarial examples generated by AdvGAN on different target models have high attack success rate under state-of-the-art defenses compared to other attacks. Our attack has placed the first with 92.76% accuracy on a public MNIST black-box attack challenge.