Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials

• DOI: 10.1021/acs.jctc.3c00289
• Publication Date: 2023-06-30T17:46:16Z
• Authors: Yuyang Wang; Changwen Xu; Zijie Li; Amir Barati Farimani
• Keywords: Chemical Physics (physics.chem-ph); FOS: Computer and information sciences; Computer Science - Machine Learning; 0303 health sciences; 03 medical and health sciences; Artificial Intelligence (cs.AI); Computer Science - Artificial Intelligence; Physics - Chemical Physics; FOS: Physical sciences; Machine Learning (cs.LG)

Recent advances in equivariant graph neural networks (GNNs) have made deep learning amenable to developing fast surrogate models expensive