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Graph neural networks (GNNs) have attracted significant attention for their outstanding performance in graph learning and node classification tasks. However, their vulnerability to adversarial attacks, particularly through susceptible nodes, poses a challenge in decision-making. The need for robust graph summarization is evident in adversarial challenges resulting from the propagation of attacks throughout the entire graph. In this paper, we address both performance and adversarial robustness in graph input by introducing the novel technique SHERD (Subgraph Learning Hale through Early Training Representation Distances). SHERD leverages information from layers of a partially trained graph convolutional network (GCN) to detect susceptible nodes during adversarial attacks using standard distance metrics. The method identifies "vulnerable (bad)" nodes and removes such nodes to form a robust subgraph while maintaining node classification performance. Through our experiments, we demonstrate the increased performance of SHERD in enhancing robustness by comparing the network's performance on original and subgraph inputs against various baselines alongside existing adversarial attacks. Our experiments across multiple datasets, including citation datasets such as Cora, Citeseer, and Pubmed, as well as microanatomical tissue structures of cell graphs in the placenta, highlight that SHERD not only achieves substantial improvement in robust performance but also outperforms several baselines in terms of node classification accuracy and computational complexity.

In the context of an increasing popularity of data-driven models to represent dynamical systems, many machine learning-based implementations of the Koopman operator have recently been proposed. However, the vast majority of those works are limited to deterministic predictions, while the knowledge of uncertainty is critical in fields like meteorology and climatology. In this work, we investigate the training of ensembles of models to produce stochastic outputs. We show through experiments on real remote sensing image time series that ensembles of independently trained models are highly overconfident and that using a training criterion that explicitly encourages the members to produce predictions with high inter-model variances greatly improves the uncertainty quantification of the ensembles.

Local search is a powerful heuristic in optimization and computer science, the complexity of which has been studied in the white box and black box models. In the black box model, we are given a graph $G = (V,E)$ and oracle access to a function $f : V \to \mathbb{R}$. The local search problem is to find a vertex $v$ that is a local minimum, i.e. with $f(v) \leq f(u)$ for all $(u,v) \in E$, using as few queries to the oracle as possible. We show that if a graph $G$ admits a lazy, irreducible, and reversible Markov chain with stationary distribution $\pi$, then the randomized query complexity of local search on $G$ is $\Omega\left( \frac{\sqrt{n}}{t_{mix} \cdot \exp(3\sigma)}\right)$, where $t_{mix}$ is the mixing time of the chain and $\sigma = \max_{u,v \in V(G)} \frac{\pi(v)}{\pi(u)}.$ This theorem formally establishes a connection between the query complexity of local search and the mixing time of the fastest mixing Markov chain for the given graph. We also get several corollaries that lower bound the complexity as a function of the spectral gap, one of which slightly improves a result from prior work.

Exploiting sparsity in deep neural networks (DNNs) has been a promising area to meet the growing computation need of modern DNNs. However, in practice, sparse DNN acceleration still faces a key challenge. To minimize the overhead of sparse acceleration, hardware designers have proposed structured sparse hardware support recently, which provides limited flexibility and requires extra model fine-tuning. Moreover, any sparse model fine-tuned for certain structured sparse hardware cannot be accelerated by other structured hardware. To bridge the gap between sparse DNN models and hardware, this paper proposes tensor approximation via structured decomposition (TASD), which leverages the distributive property in linear algebra to turn any sparse tensor into a series of structured sparse tensors. Next, we develop a software framework, TASDER, to accelerate DNNs by searching layer-wise, high-quality structured decomposition for both weight and activation tensors so that they can be accelerated by any systems with structured sparse hardware support. Evaluation results show that, by exploiting prior structured sparse hardware baselines, our method can accelerate off-the-shelf dense and sparse DNNs without fine-tuning and improves energy-delay-product by up to 83% and 74% on average.

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.

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.

Embedding entities and relations into a continuous multi-dimensional vector space have become the dominant method for knowledge graph embedding in representation learning. However, most existing models ignore to represent hierarchical knowledge, such as the similarities and dissimilarities of entities in one domain. We proposed to learn a Domain Representations over existing knowledge graph embedding models, such that entities that have similar attributes are organized into the same domain. Such hierarchical knowledge of domains can give further evidence in link prediction. Experimental results show that domain embeddings give a significant improvement over the most recent state-of-art baseline knowledge graph embedding models.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

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.

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.