Gregor N. C. Simm
Gregor N. C. Simm
Microsoft Research
Verified email at - Homepage
Cited by
Cited by
MACE: Higher order equivariant message passing neural networks for fast and accurate force fields
I Batatia, DP Kovacs, G Simm, C Ortner, G Csányi
Advances in Neural Information Processing Systems 35, 11423-11436, 2022
Exploration of Reaction Pathways and Chemical Transformation Networks
GN Simm, AC Vaucher, M Reiher
The Journal of Physical Chemistry A 123 (2), 385-399, 2018
Heuristics-Guided Exploration of Reaction Mechanisms
M Bergeler, GN Simm, J Proppe, M Reiher
Journal of chemical theory and computation 11 (12), 5712-5722, 2015
The Harvard organic photovoltaic dataset
SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ...
Scientific Data 3, 160086, 2016
A Generative Model for Molecular Distance Geometry
GNC Simm, JM Hernández-Lobato
International Conference on Machine Learning, 8949-8958, 2019
Context-Driven Exploration of Complex Chemical Reaction Networks
GN Simm, M Reiher
Journal of chemical theory and computation 13 (12), 6108-6119, 2017
Reinforcement learning for molecular design guided by quantum mechanics
GNC Simm, R Pinsler, JM Hernández-Lobato
International Conference on Machine Learning, 8959-8969, 2020
A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials
EO Pyzer-Knapp, GN Simm, AA Guzik
Materials Horizons 3 (3), 226-233, 2016
Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
GN Simm, M Reiher
Journal of chemical theory and computation 14 (10), 5238-5248, 2018
Systematic error estimation for chemical reaction energies
GN Simm, M Reiher
Journal of chemical theory and computation 12 (6), 2762-2773, 2016
The Design Space of E (3)-Equivariant Atom-Centered Interatomic Potentials
I Batatia, S Batzner, DP Kovács, A Musaelian, GNC Simm, R Drautz, ...
arXiv preprint arXiv:2205.06643, 2022
Uncertainty quantification for quantum chemical models of complex reaction networks
J Proppe, T Husch, GN Simm, M Reiher
Faraday discussions 195, 497-520, 2016
Symmetry-Aware Actor-Critic for 3D Molecular Design
GNC Simm, R Pinsler, G Csányi, JM Hernández-Lobato
arXiv preprint arXiv:2011.12747, 2020
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
M García-Ortegón, GNC Simm, AJ Tripp, JM Hernández-Lobato, A Bender, ...
Journal of Chemical Information and Modeling, 2021
Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling
GN Simm, PL Türtscher, M Reiher
Journal of Computational Chemistry 41 (12), 1144-1155, 2020
Error assessment of computational models in chemistry
GN Simm, J Proppe, M Reiher
CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017
Flow Annealed Importance Sampling Bootstrap
LI Midgley, V Stimper, GNC Simm, B Schölkopf, JM Hernández-Lobato
arXiv preprint arXiv:2208.01893, 2022
A Fresh Look at De Novo Molecular Design Benchmarks
A Tripp, GNC Simm, JM Hernández-Lobato
NeurIPS 2021 AI for Science Workshop, 2021
Bootstrap Your Flow
LI Midgley, V Stimper, GNC Simm, JM Hernández-Lobato
arXiv preprint arXiv:2111.11510, 2021
qcscine/chemoton: Release 2.2. 0
M Bensberg, SA Grimmel, GN Simm, JG Sobez, M Steiner, P Türtscher, ...
Zenodo, 2022
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