A Generative Model for Molecular Distance Geometry. - Gregor N. C. Simm; José Miguel Hernández-Lobato (ICML, 2020)

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics. - Gregor N. C. Simm; Robert Pinsler; José Miguel Hernández-Lobato (ICML, 2020)

Symmetry-Aware Actor-Critic for 3D Molecular Design. - Gregor N. C. Simm; Robert Pinsler; Gábor Csányi; José Miguel Hernández-Lobato (ICLR, 2021)

Bootstrap Your Flow. - Laurence Illing Midgley; Vincent Stimper; Gregor N. C. Simm; José Miguel Hernández-Lobato (CoRR, 2021)

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)

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design. - Miguel García-Ortegón; Gregor N. C. Simm; Austin J. Tripp; José Miguel Hernández-Lobato; Andreas Bender 002; Sergio Bacallado (J. Chem. Inf. Model., 2022)

Flow Annealed Importance Sampling Bootstrap. - Laurence Illing Midgley; Vincent Stimper; Gregor N. C. Simm; Bernhard Schölkopf; José Miguel Hernández-Lobato (ICLR, 2023)

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)