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Graph neural networks (GNN) has been demonstrated to be effective in classifying graph structures. To further improve the graph representation learning ability, hierarchical GNN has been explored. It leverages the differentiable pooling to…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

This paper presents a machine learning-based framework for topology optimization of self-supporting structures, specifically tailored for additive manufacturing (AM). By employing a graph neural network (GNN) that acts as a neural field…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Graph neural networks (GNNs) have revolutionized the field of machine learning on non-Euclidean data such as graphs and networks. GNNs effectively implement node representation learning through neighborhood aggregation and achieve…

The goal of graph summarization is to represent large graphs in a structured and compact way. A graph summary based on equivalence classes preserves pre-defined features of a graph's vertex within a $k$-hop neighborhood such as the vertex…

Scalable graph neural networks (GNNs) have emerged as a promising technique, which exhibits superior predictive performance and high running efficiency across numerous large-scale graph-based web applications. However, (i) Most scalable…

Graph Neural Networks (GNNs) have shown significant success for graph-based tasks. Motivated by the prevalence of large datasets in real-world applications, pooling layers are crucial components of GNNs. By reducing the size of input…

Graph neural network (GNN) has shown convincing performance in learning powerful node representations that preserve both node attributes and graph structural information. However, many GNNs encounter problems in effectiveness and efficiency…

In this article, we utilize the concept of average controllability in graphs, along with a novel rank encoding method, to enhance the performance of Graph Neural Networks (GNNs) in social network classification tasks. GNNs have proven…

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…

Training Graph Neural Networks (GNNs) on large graphs presents unique challenges due to the large memory and computing requirements. Distributed GNN training, where the graph is partitioned across multiple machines, is a common approach to…

Hypergraphs, with their capacity to depict high-order relationships, have emerged as a significant extension of traditional graphs. Although Graph Neural Networks (GNNs) have remarkable performance in graph representation learning, their…

Numerical modeling of polycrystal plasticity is computationally intensive. We employ Graph Neural Networks (GNN) to predict stresses on complex geometries for polycrystal plasticity from Finite Element Method (FEM) simulations. We present a…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

We show that viewing graphs as sets of node features and incorporating structural and positional information into a transformer architecture is able to outperform representations learned with classical graph neural networks (GNNs). Our…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…