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2020 – today
- 2023
[c5]Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, Bernhard Schölkopf, José Miguel Hernández-Lobato:
Flow Annealed Importance Sampling Bootstrap. ICLR 2023- 2022
- [j1]Miguel García-Ortegón
, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado:
DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design. J. Chem. Inf. Model. 62(15): 3486-3502 (2022) - [c4]Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi:
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. NeurIPS 2022 - [i8]Ilyes Batatia, Simon L. Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi:
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials. CoRR abs/2205.06643 (2022) - [i7]Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi:
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. CoRR abs/2206.07697 (2022) - [i6]Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, Bernhard Schölkopf, José Miguel Hernández-Lobato:
Flow Annealed Importance Sampling Bootstrap. CoRR abs/2208.01893 (2022) - 2021
- [c3]Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato:
Symmetry-Aware Actor-Critic for 3D Molecular Design. ICLR 2021 - [i5]Miguel García-Ortegón, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado:
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design. CoRR abs/2110.15486 (2021) - [i4]Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, José Miguel Hernández-Lobato:
Bootstrap Your Flow. CoRR abs/2111.11510 (2021) - 2020
- [c2]Gregor N. C. Simm, José Miguel Hernández-Lobato:
A Generative Model for Molecular Distance Geometry. ICML 2020: 8949-8958 - [c1]Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato:
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics. ICML 2020: 8959-8969 - [i3]Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato:
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics. CoRR abs/2002.07717 (2020) - [i2]Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato:
Symmetry-Aware Actor-Critic for 3D Molecular Design. CoRR abs/2011.12747 (2020)
2010 – 2019
- 2019
- [i1]Gregor N. C. Simm, José Miguel Hernández-Lobato:
A Generative Model for Molecular Distance Geometry. CoRR abs/1909.11459 (2019)
Coauthor Index
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