Gregor N. C. Simm

According to our database, Gregor N. C. Simm authored at least 8 papers between 2020 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Flow Annealed Importance Sampling Bootstrap.

Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, Bernhard Schölkopf, José Miguel Hernández-Lobato

Proceedings of the Eleventh International Conference on Learning Representations, 2023

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, Sergio Bacallado

J. Chem. Inf. Model., 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

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

Proceedings of the Advances in Neural Information Processing Systems 35: Annual Conference on Neural Information Processing Systems 2022, 2022

2021

Bootstrap Your Flow.

Laurence Illing Midgley, Vincent Stimper, Gregor N. C. Simm, José Miguel Hernández-Lobato

CoRR, 2021

Symmetry-Aware Actor-Critic for 3D Molecular Design.

Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato

Proceedings of the 9th International Conference on Learning Representations, 2021

2020

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics.

Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato

Proceedings of the 37th International Conference on Machine Learning, 2020

A Generative Model for Molecular Distance Geometry.

Gregor N. C. Simm, José Miguel Hernández-Lobato

Proceedings of the 37th International Conference on Machine Learning, 2020