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Accurate prediction of material properties facilitates the discovery of novel materials with tailored functionalities. Deep learning models have recently shown superior accuracy and flexibility in capturing structure-property relationships.…

Graph Neural Networks (GNNs) have achieved promising performance in semi-supervised node classification in recent years. However, the problem of insufficient supervision, together with representation collapse, largely limits the performance…

End-to-end training of graph neural networks (GNN) on large graphs presents several memory and computational challenges, and limits the application to shallow architectures as depth exponentially increases the memory and space complexities.…

Graph Neural Networks (GNNs) have significant advantages in handling non-Euclidean data and have been widely applied across various areas, thus receiving increasing attention in recent years. The framework of GNN models mainly includes the…

Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network…

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Graph Convolutional Networks (GCNs) have been successfully applied to analyze non-grid data, where the classical convolutional neural networks (CNNs) cannot be directly used. One similarity shared by GCNs and CNNs is the requirement of…

Self-supervised learning of graph neural networks (GNNs) aims to learn an accurate representation of the graphs in an unsupervised manner, to obtain transferable representations of them for diverse downstream tasks. Predictive learning and…

Attempting to fully exploit the rich information of topological structure and node features for attributed graph, we introduce self-supervised learning mechanism to graph representation learning and propose a novel Self-supervised Consensus…

Self-Supervised Learning (SSL) has been shown to learn useful and information-preserving representations. Neural Networks (NNs) are widely applied, yet their weight space is still not fully understood. Therefore, we propose to use SSL to…

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…

Graph neural networks (GNNs) achieve remarkable success in graph-based semi-supervised node classification, leveraging the information from neighboring nodes to improve the representation learning of target node. The success of GNNs at node…

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the…

This study presents a Graph Neural Networks (GNNs)-based approach for predicting the effective elastic moduli of rocks from their digital CT-scan images. We use the Mapper algorithm to transform 3D digital rock images into graph datasets,…

Networks are ubiquitous in the real world. Link prediction, as one of the key problems for network-structured data, aims to predict whether there exists a link between two nodes. The traditional approaches are based on the explicit…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective…

The success of graph neural networks on graph-based web mining highly relies on abundant human-annotated data, which is laborious to obtain in practice. When only few labeled nodes are available, how to improve their robustness is a key to…