Prediction of crystal structures of organic molecules is a critical task in many industries, especially in pharmaceuticals ...

Abstract: This work develops a distributed graph neural network (GNN) methodology for mesh-based modeling applications using a consistent neural message passing layer. As the name implies, the focus ...

Abstract: Graph neural networks (GNNs), as a cutting-edge technology in deep learning, perform particularly well in various tasks that process graph structure data. However, their foundation on ...