Symmetry-adapted graph neural networks for constructing molecular dynamics force fields
Zun Wang, Chong Wang, Sibo Zhao, Shiqiao Du, Yong Xu, Bing-Lin Gu, Wenhui Duan
Topics & Concepts
Molecular dynamicsComputer scienceForce field (fiction)Statistical physicsArtificial neural networkTranslation (biology)Theoretical computer scienceArtificial intelligencePhysicsComputational chemistryChemistryBiochemistryMessenger RNAGeneMachine Learning in Materials ScienceAdvanced Graph Neural NetworksFuel Cells and Related Materials