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Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Graph neural networks (GNNs) have emerged as powerful tools for processing relational data in applications. However, GNNs suffer from the problem of oversmoothing, the property that the features of all nodes exponentially converge to the…

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…

The study of Graph Neural Networks has received considerable interest in the past few years. By extending deep learning to graph-structured data, GNNs can solve a diverse set of tasks in fields including social science, chemistry, and…

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

Graph neural networks (GNNs) have received tremendous attention due to their superiority in learning node representations. These models rely on message passing and feature transformation functions to encode the structural and feature…

This study aims to predict the spatio-temporal evolution of physical quantities observed in multi-layered display panels subjected to the drop impact of a ball. To model these complex interactions, graph neural networks have emerged as…

Physics-informed Graph Neural Networks have achieved remarkable performance in learning through graph-structured data by mitigating common GNN challenges such as over-smoothing, over-squashing, and heterophily adaption. Despite these…

Graph Neural Networks (GNNs) have emerged as a cornerstone of deep learning, with most existing methods rooted in graph signal processing and diffusion equations to model message passing. However, these approaches inherently suffer from the…

Graph neural networks (GNNs) have demonstrated their effectiveness in various tasks supported by their generalization capabilities. However, the current analysis of GNN generalization relies on the assumption that training and testing data…

Graph Neural Networks (GNNs) are powerful at solving graph classification tasks, yet applied problems often contain noisy labels. In this work, we study GNN robustness to label noise, demonstrate GNN failure modes when models struggle to…

Graph neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

This survey paper presents a comprehensive and conceptual overview of anomaly detection using dynamic graphs. We focus on existing graph-based anomaly detection (AD) techniques and their applications to dynamic networks. The contributions…

In robotics, it's crucial to understand object deformation during tactile interactions. A precise understanding of deformation can elevate robotic simulations and have broad implications across different industries. We introduce a method…

Recently, graph convolutional networks (GCNs) have shown great potential for the task of graph matching. It can integrate graph node feature embedding, node-wise affinity learning and matching optimization together in a unified end-to-end…

A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of…

Graph Neural Networks (GNNs) have emerged as a dominant paradigm for learning on graph-structured data, thanks to their ability to jointly exploit node features and relational information encoded in the graph topology. This joint modeling,…

Water is the lifeblood of river networks, and its quality plays a crucial role in sustaining both aquatic ecosystems and human societies. Real-time monitoring of water quality is increasingly reliant on in-situ sensor technology. Anomaly…

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep…

Graph Convolutional Networks (GCNs) have attracted increasing interests for the task of skeleton-based action recognition. The key lies in the design of the graph structure, which encodes skeleton topology information. In this paper, we…