Symmetry-adapted graph neural networks for constructing molecular dynamics force fields. - Zun Wang; Chong Wang; Sibo Zhao; Shiqiao Du; Yong Xu 016; Bing-Lin Gu; Wenhui Duan (CoRR, 2021)

Heterogeneous relational message passing networks for molecular dynamics simulations. - Zun Wang; Chong Wang; Sibo Zhao; Yong Xu 016; Shaogang Hao; Chang Yu Hsieh; Bing-Lin Gu; Wenhui Duan (CoRR, 2021)