Huiyuan Chen

Xiaodong Yang, Xiaoting Li, Huiyuan Chen et al.

Recent studies show that well-devised perturbations on graph structures or node features can mislead trained Graph Neural Network (GNN) models. However, these methods often overlook practical assumptions, over-rely on heuristics, or separate vital attack components. In response, we present GAIM, an integrated adversarial attack method conducted on a node feature basis while considering the strict black-box setting. Specifically, we define an adversarial influence function to theoretically assess the adversarial impact of node perturbations, thereby reframing the GNN attack problem into the adversarial influence maximization problem. In our approach, we unify the selection of the target node and the construction of feature perturbations into a single optimization problem, ensuring a unique and consistent feature perturbation for each target node. We leverage a surrogate model to transform this problem into a solvable linear programming task, streamlining the optimization process. Moreover, we extend our method to accommodate label-oriented attacks, broadening its applicability. Thorough evaluations on five benchmark datasets across three popular models underscore the effectiveness of our method in both untargeted and label-oriented targeted attacks. Through comprehensive analysis and ablation studies, we demonstrate the practical value and efficacy inherent to our design choices.

Zhengyu Fang, Xiaoge Zhang, Anyin Zhao et al.

In this paper, we review recent developments and the role of Graph Neural Networks (GNNs) in computational drug discovery, including molecule generation, molecular property prediction, and drug-drug interaction prediction. By summarizing the most recent developments in this area, we underscore the capabilities of GNNs to comprehend intricate molecular patterns, while exploring both their current and prospective applications. We initiate our discussion by examining various molecular representations, followed by detailed discussions and categorization of existing GNN models based on their input types and downstream application tasks. We also collect a list of commonly used benchmark datasets for a variety of applications. We conclude the paper with brief discussions and summarize common trends in this important research area.