304 citations · 775 across the 7 of their papers we have counts for
3 papers · 1 filter
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules
Dávid Péter Kovács, J. Harry Moore, Nicholas J. Browning +8
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dy…
Tensor-reduced atomic density representations
James P. Darby, Dávid P. Kovács, Ilyes Batatia +4
Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials,…