Gregor N. C. Simm

Publication Activity (10 Years)

Years Active: 2019-2023
Publications (10 Years): 14

Top Topics

Reinforcement Learning

Importance Sampling

Quantum Mechanics

Pitman Yor Process

Top Venues

J. Chem. Inf. Model.

Publications

Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, Bernhard Schölkopf, José Miguel Hernández-Lobato
Flow Annealed Importance Sampling Bootstrap. ICLR (2023)
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 (2022)
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) (2022)
Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, Bernhard Schölkopf, José Miguel Hernández-Lobato
Flow Annealed Importance Sampling Bootstrap. CoRR (2022)
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 (2022)
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)
Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, José Miguel Hernández-Lobato
Bootstrap Your Flow. CoRR (2021)
Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato
Symmetry-Aware Actor-Critic for 3D Molecular Design. ICLR (2021)
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 (2021)
Gregor N. C. Simm, José Miguel Hernández-Lobato
A Generative Model for Molecular Distance Geometry. ICML (2020)
Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics. CoRR (2020)
Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics. ICML (2020)
Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato
Symmetry-Aware Actor-Critic for 3D Molecular Design. CoRR (2020)
Gregor N. C. Simm, José Miguel Hernández-Lobato
A Generative Model for Molecular Distance Geometry. CoRR (2019)