Ilyes Batatia

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields

Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm et al. · arXiv (Cornell University) · 2022 · 266 citations · Full text

Artificial Intelligence, Geometric Learning, Computational Science +14

A foundation model for atomistic materials chemistry

Ilyes Batatia, Philipp Benner, Yuan Chiang et al. · arXiv (Cornell University) · 2023 · 229 citations · Full text

Evaluation of the MACE force field architecture: From medicinal chemistry to materials science

Dávid Péter Kovács, Ilyes Batatia, Eszter Sára Arany et al. · The Journal of Chemical Physics · 2023 · 152 citations · Full text

Engineering, Evaluate Mace, Mace Architecture +17

MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules

Dávid Péter Kovács, J. Harry Moore, Nicholas J. Browning et al. · Journal of the American Chemical Society · 2025 · 106 citations · Full text

Engineering, Machine Learning, Molecular Biology +18

The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács et al. · arXiv (Cornell University) · 2022 · 98 citations · Full text

Artificial Intelligence, Engineering, Machine Learning +19