Learning pair potentials using differentiable simulations

Learning pair potentials using differentiable simulations

<jats:p> Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interactions from data using differentiable simulations (DiffSim). DiffSim defines a loss function based on structur...

Full description

Bibliographic Details
Main Authors: Wang, Wujie, Wu, Zhenghao, Dietschreit, Johannes CB, Gómez-Bombarelli, Rafael
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:English
Published: AIP Publishing 2023
Online Access:https://hdl.handle.net/1721.1/150447

Internet

https://hdl.handle.net/1721.1/150447

Similar Items