Gregor N. C. Simm

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Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichVerified email at phys.chem.ethz.ch
José Miguel Hernández-LobatoProfessor of Machine Learning, University of CambridgeVerified email at cam.ac.uk
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeVerified email at cam.ac.uk
Ilyes BatatiaPhD Student, University of CambridgeVerified email at cam.ac.uk
Dávid Péter KovácsGraduate Student, University of CambridgeVerified email at cam.ac.uk
Christoph OrtnerUniversity of British ColumbiaVerified email at math.ubc.ca
Jonny ProppeTenure-track professor of data-driven chemistry, TU BraunschweigVerified email at tu-braunschweig.de
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca
Edward O. Pyzer-KnappChief Scientific Officer | Editor in Chief, Applied AI LettersVerified email at xyme.ai
Alain C. VaucherGoogleVerified email at google.com
Robert PinslerMicrosoft ResearchVerified email at microsoft.com
Laurence MidgleyUniversity of CambridgeVerified email at cam.ac.uk
Vincent StimperIsomorphic LabsVerified email at isomorphiclabs.com
Austin TrippValence LabsVerified email at valencelabs.com
Andreas BenderUniversity of Cambridge; Pangea Bio; Universitatea Babeș-Bolyai; UMF ClujVerified email at cam.ac.uk
Miguel García-OrtegónPhD student, University of CambridgeVerified email at cam.ac.uk
Sergio BacalladoAssociate Professor of Statistics, University of CambridgeVerified email at cam.ac.uk
Bernhard SchölkopfDirector, Max Planck Institute for Intelligent Systems & ELLIS Institute Tübingen; Professor at ETHVerified email at tuebingen.mpg.de

Gregor N. C. Simm

Microsoft Research

Verified email at microsoft.com - Homepage

Reinforcement Learning Graph Neural Networks Quantum Chemistry


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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	520	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	216	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	174	2015
A Generative Model for Molecular Distance Geometry GNC Simm, JM Hernández-Lobato International Conference on Machine Learning, 8949-8958, 2019	144	2019
The Harvard organic photovoltaic dataset SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ... Scientific Data 3, 160086, 2016	137	2016
Reinforcement learning for molecular design guided by quantum mechanics GNC Simm, R Pinsler, JM Hernández-Lobato International Conference on Machine Learning, 8959-8969, 2020	129	2020
Context-Driven Exploration of Complex Chemical Reaction Networks GN Simm, M Reiher Journal of chemical theory and computation 13 (12), 6108-6119, 2017	126	2017
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	118	2022
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	94	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	91	2018
Systematic error estimation for chemical reaction energies GN Simm, M Reiher Journal of chemical theory and computation 12 (6), 2762-2773, 2016	85	2016
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	84	2021
Uncertainty quantification for quantum chemical models of complex reaction networks J Proppe, T Husch, GN Simm, M Reiher Faraday discussions 195, 497-520, 2016	81	2016
Symmetry-Aware Actor-Critic for 3D Molecular Design GNC Simm, R Pinsler, G Csányi, JM Hernández-Lobato arXiv preprint arXiv:2011.12747, 2020	74	2020
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	71	2020
Flow Annealed Importance Sampling Bootstrap LI Midgley, V Stimper, GNC Simm, B Schölkopf, JM Hernández-Lobato arXiv preprint arXiv:2208.01893, 2022	62	2022
Error assessment of computational models in chemistry GN Simm, J Proppe, M Reiher CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017	44	2017
A Fresh Look at De Novo Molecular Design Benchmarks A Tripp, GNC Simm, JM Hernández-Lobato NeurIPS 2021 AI for Science Workshop, 2021	20	2021
Bootstrap Your Flow LI Midgley, V Stimper, GNC Simm, JM Hernández-Lobato arXiv preprint arXiv:2111.11510, 2021	5	2021
qcscine/chemoton: Release 2.2. 0 M Bensberg, SA Grimmel, GN Simm, JG Sobez, M Steiner, P Türtscher, ... Zenodo, 2022	4	2022

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