Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

2 code implementations • 28 Jul 2020 • Jurgis Ruza, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, William H. Harris, Rafael Gomez-Bombarelli

The potential of mean force is expressed as two jointly-trained neural network interatomic potentials that learn the coupled short-range and the many-body long range molecular interactions.

Computational Physics Materials Science