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Graph Neural Networks (GNNs) have emerged as a powerful tool for data-driven learning on various graph domains. They are usually based on a message-passing mechanism and have gained increasing popularity for their intuitive formulation,…

Graph Neural Networks (GNNs) are proposed without considering the agnostic distribution shifts between training and testing graphs, inducing the degeneration of the generalization ability of GNNs on Out-Of-Distribution (OOD) settings. The…

Graph neural network (GNN) is effective to model graphs for distributed representations of nodes and an entire graph. Recently, research on the expressive power of GNN attracted growing attention. A highly-expressive GNN has the ability to…

This study aims to build a pre-trained Graph Neural Network (GNN) model on molecules without human annotations or prior knowledge. Although various attempts have been proposed to overcome limitations in acquiring labeled molecules, the…

Graph classification benchmarks, vital for assessing and developing graph neural networks (GNNs), have recently been scrutinized, as simple methods like MLPs have demonstrated comparable performance. This leads to an important question: Do…

Graph Neural Networks (GNNs) have demonstrated impressive performance across diverse graph-based tasks by leveraging message passing to capture complex node relationships. However, on large-scale real-world graphs, GNNs face two major…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Graph neural networks have become the de facto model for learning from structured data. However, the decision-making process of GNNs remains opaque to the end user, which undermines their use in safety-critical applications. Several…

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is…

Quantum machine learning models based on parametrized quantum circuits, also called quantum neural networks (QNNs), are considered to be among the most promising candidates for applications on near-term quantum devices. Here we explore the…

A theoretical performance analysis of the graph neural network (GNN) is presented. For classification tasks, the neural network approach has the advantage in terms of flexibility that it can be employed in a data-driven manner, whereas…

The adversarial robustness of Graph Neural Networks (GNNs) has been questioned due to the false sense of security uncovered by strong adaptive attacks despite the existence of numerous defenses. In this work, we delve into the robustness…

We consider fair network topology inference from nodal observations. Real-world networks often exhibit biased connections based on sensitive nodal attributes. Hence, different subpopulations of nodes may not share or receive information…

Message Passing Neural Networks (MPNNs) are a common type of Graph Neural Network (GNN), in which each node's representation is computed recursively by aggregating representations (messages) from its immediate neighbors akin to a…

Graph neural networks (GNNs) have shown superiority in many prediction tasks over graphs due to their impressive capability of capturing nonlinear relations in graph-structured data. However, for node classification tasks, often, only…

We perform the first adversarial robustness study into Graph Neural Networks (GNNs) that are provably more powerful than traditional Message Passing Neural Networks (MPNNs). In particular, we use adversarial robustness as a tool to uncover…

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating…

It is well established that spectral graph neural networks (GNNs) can universally approximate node signals; however, their expressive power remains bounded by the 1-dimensional Weisfeiler-Lehman test, which is mirrored in their lack of…

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Diffusion models have gained popularity in graph generation tasks; however, the extent of their expressivity concerning the graph distributions they can learn is not fully understood. Unlike models in other domains, popular backbones for…