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Antiferromagnetic materials are exciting quantum materials with rich physics and great potential for applications. It is highly demanded of the accurate and efficient theoretical method for determining the critical transition temperatures,…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…

Graph neural networks (GNNs) are deep learning models designed specifically for graph data, and they typically rely on node features as the input to the first layer. When applying such a type of network on the graph without node features,…

This paper explores the applications and challenges of graph neural networks (GNNs) in processing complex graph data brought about by the rapid development of the Internet. Given the heterogeneity and redundancy problems that graph data…

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

Graph Neural Networks (GNNs) have been widely applied in the semi-supervised node classification task, where a key point lies in how to sufficiently leverage the limited but valuable label information. Most of the classical GNNs solely use…

This paper presents a novel graph-based deep learning model for tasks involving relations between two nodes (edge-centric tasks), where the focus lies on predicting relationships and interactions between pairs of nodes rather than node…

Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

Self-supervised learning has shown its promising capability in graph representation learning in recent work. Most existing pre-training strategies usually choose the popular Graph neural networks (GNNs), which can be seen as a special form…

Graph representation learning based on graph neural networks (GNNs) can greatly improve the performance of downstream tasks, such as node and graph classification. However, the general GNN models do not aggregate node information in a…

In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

We present the Topology Transformation Equivariant Representation learning, a general paradigm of self-supervised learning for node representations of graph data to enable the wide applicability of Graph Convolutional Neural Networks…

In recent years, graph neural networks (GNNs) have been widely adopted in the representation learning of graph-structured data and provided state-of-the-art performance in various applications such as link prediction, node classification,…

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…