Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

• Published in: Chemistry of materials Vol. 31; no. 9; pp. 3564 - 3572
• Main Authors: Chen, Chi, Ye, Weike, Zuo, Yunxing, Zheng, Chen, Ong, Shyue Ping
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 14.05.2019; American Chemical Society (ACS)

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both molecules and crystals. We demonstrate that the MEGNet models...