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Since the proposal of the graph neural network (GNN) by Gori et al. (2005) and Scarselli et al. (2008), one of the major problems in training GNNs was their struggle to propagate information between distant nodes in the graph. We propose a…

Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…

Graph Neural Networks (GNNs) are powerful machine learning models that excel at analyzing structured data represented as graphs, demonstrating remarkable performance in applications like social network analysis and recommendation systems.…

Graph Neural Networks (GNNs) have become a prominent approach to machine learning with graphs and have been increasingly applied in a multitude of domains. Nevertheless, since most existing GNN models are based on flat message-passing…

Graph Neural Networks (GNNs) have been widely applied to various fields for learning over graph-structured data. They have shown significant improvements over traditional heuristic methods in various tasks such as node classification and…

Graph Neural Networks (GNNs) play a fundamental role in many deep learning problems, in particular in cheminformatics. However, typical GNNs cannot capture the concept of chirality, which means they do not distinguish between the 3D graph…

A variety of graph neural networks (GNNs) frameworks for representation learning on graphs have been recently developed. These frameworks rely on aggregation and iteration scheme to learn the representation of nodes. However, information…

Learning on molecule graphs has become an increasingly important topic in AI for science, which takes full advantage of AI to facilitate scientific discovery. Existing solutions on modeling molecules utilize Graph Neural Networks (GNNs) to…

Approximation-based spectral graph neural networks, which construct graph filters with function approximation, have shown substantial performance in graph learning tasks. Despite their great success, existing works primarily employ…

Graph Neural Networks (GNNs) have achieved great success in representing data with dependencies by recursively propagating and aggregating messages along the edges. However, edges in real-world graphs often have varying degrees of…

Click-through rate (CTR) prediction is an essential task in web applications such as online advertising and recommender systems, whose features are usually in multi-field form. The key of this task is to model feature interactions among…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are…

Hypergraphs offer a generalized framework for capturing high-order relationships between entities and have been widely applied in various domains, including healthcare, social networks, and bioinformatics. Hypergraph neural networks, which…

Graph representation learning methods are highly effective in handling complex non-Euclidean data by capturing intricate relationships and features within graph structures. However, traditional methods face challenges when dealing with…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Graph Neural Networks (GNNs) are efficient approaches to process graph-structured data. Modelling long-distance node relations is essential for GNN training and applications. However, conventional GNNs suffer from bad performance in…

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Deep reinforcement learning (DRL) has been widely used in many important tasks of communication networks. In order to improve the perception ability of DRL on the network, some studies have combined graph neural networks (GNNs) with DRL,…