Gregor N. C. Simm

15 papers A* 5Journal 10

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	The design space of E(3)-equivariant atom-centred interatomic potentials. Nat. Mac. Intell. Ilyes Batatia, Simon L. Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi
2023	A*	`conf`	Flow Annealed Importance Sampling Bootstrap. ICLR Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, Bernhard Schölkopf, José Miguel Hernández-Lobato
2022	J	`jnl`	DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design. J. Chem. Inf. Model. Miguel García-Ortegón, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado
2022	J	`jnl`	Flow Annealed Importance Sampling Bootstrap. CoRR Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, Bernhard Schölkopf, José Miguel Hernández-Lobato
2022	A*	`conf`	MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. NeurIPS Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi
2022	J	`jnl`	MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. CoRR Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi
2022	J	`jnl`	The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials. CoRR Ilyes Batatia, Simon L. Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi
2021	J	`jnl`	Bootstrap Your Flow. CoRR Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, José Miguel Hernández-Lobato
2021	J	`jnl`	DOCKSTRING: easy molecular docking yields better benchmarks for ligand design. CoRR Miguel García-Ortegón, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado
2021	A*	`conf`	Symmetry-Aware Actor-Critic for 3D Molecular Design. ICLR Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato
2020	A*	`conf`	A Generative Model for Molecular Distance Geometry. ICML Gregor N. C. Simm, José Miguel Hernández-Lobato
2020	A*	`conf`	Reinforcement Learning for Molecular Design Guided by Quantum Mechanics. ICML Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato
2020	J	`jnl`	Reinforcement Learning for Molecular Design Guided by Quantum Mechanics. CoRR Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato
2020	J	`jnl`	Symmetry-Aware Actor-Critic for 3D Molecular Design. CoRR Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato
2019	J	`jnl`	A Generative Model for Molecular Distance Geometry. CoRR Gregor N. C. Simm, José Miguel Hernández-Lobato