MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. - Ilyes Batatia; Dávid Péter Kovács; Gregor N. C. Simm; Christoph Ortner; Gábor Csányi (NeurIPS, 2022)

The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials. - Ilyes Batatia; Simon L. Batzner; Dávid Péter Kovács; Albert Musaelian; Gregor N. C. Simm; Ralf Drautz; Christoph Ortner; Boris Kozinsky; Gábor Csányi (CoRR, 2022)

Tensor-reduced atomic density representations. - James P. Darby; Dávid Péter Kovács; Ilyes Batatia; Miguel A. Caro; Gus L. W. Hart; Christoph Ortner; Gábor Csányi (CoRR, 2022)

Zero Shot Molecular Generation via Similarity Kernels. - Rokas Elijosius; Fabian Zills; Ilyes Batatia; Sam Walton Norwood; Dávid Péter Kovács; Christian Holm; Gábor Csányi (CoRR, 2024)

The design space of E(3)-equivariant atom-centred interatomic potentials. - Ilyes Batatia; Simon L. Batzner; Dávid Péter Kovács; Albert Musaelian; Gregor N. C. Simm; Ralf Drautz; Christoph Ortner; Boris Kozinsky; Gábor Csányi (Nat. Mac. Intell., 2025)