NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Kumar Das, Christopher J. Stein, Farnaz Heidar‐Zadeh, Meili Liu, Martin Head‐Gordon, Luke W. Bertels, Hongxia Hao, Itai Leven, Teresa Head‐Gordon
Abstract
data sets including single small molecules, a large set of chemically diverse molecules, and methane and hydrogen combustion reactions, achieving state-of-the-art test performance on energies and forces with far greater data and computational efficiency than other deep learning models.
Topics & Concepts
Newtonian fluidComputer scienceClassical mechanicsPhysicsMechanicsMachine Learning in Materials ScienceComputational Drug Discovery Methods