304 citations · 1.4k across the 15 of their papers we have counts for
3 papers · 1 filter
Flow Annealed Importance Sampling Bootstrap
Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm +2
Normalizing flows are tractable density models that can approximate complicated target distributions, e.g. Boltzmann distributions of physical systems. However, current methods for…
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm +2
Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks…
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács +6
The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures. Particularly notable among these are the Atomic…