activity
20192026
most citedE(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

1.9k citations · 2.2k across the 19 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

2 papers · 1 filter

physics.chem-ph2024

Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials

Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang +11

Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' a…

physics.chem-ph2023★ 1 cited

Learning Interatomic Potentials at Multiple Scales

Xiang Fu, Albert Musaelian, Anders Johansson +2

The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a…