Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks

no code implementations • 8 Dec 2023 • Haoyu Li, Shichang Zhang, Longwen Tang, Mathieu Bauchy, Yizhou Sun

We demonstrate in our experiments that SymGNN can significantly improve the energy barrier prediction over other GNNs and non-graph machine learning models.

Representation Learning