Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

no code implementations • 22 Jul 2022 • Jong Youl Choi, Pei Zhang, Kshitij Mehta, Andrew Blanchard, Massimiliano Lupo Pasini

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures.

Distributed Computing Management