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
Jonny ProppeTenure-track professor of computational materials design, TU BraunschweigVerified email at tu-braunschweig.de
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeVerified email at cam.ac.uk
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca
Edward O. Pyzer-KnappIBM Research Global Lead AI Enriched Modelling and Simulation| Editor in Chief, Applied AI LettersVerified email at uk.ibm.com
Alain C. VaucherIBM ResearchVerified email at zurich.ibm.com
Ilyes BatatiaENS Paris-Saclay, University of CambridgeVerified email at ens-paris-saclay.fr
Dávid Péter KovácsGraduate Student, University of CambridgeVerified email at cam.ac.uk
Christoph OrtnerUniversity of British ColumbiaVerified email at math.ubc.ca
Robert PinslerMicrosoft ResearchVerified email at microsoft.com
Austin TrippUniversity of CambridgeVerified email at cam.ac.uk
Laurence MidgleyUniversity of CambridgeVerified email at cam.ac.uk
Vincent StimperUniversity of Cambridge, Max Planck Institute for Intelligent SystemsVerified email at cam.ac.uk
Andreas BenderProfessor for Molecular Informatics in CambridgeVerified 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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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	172	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	149	2015
Context-Driven Exploration of Complex Chemical Reaction Networks GN Simm, M Reiher Journal of chemical theory and computation 13 (12), 6108-6119, 2017	108	2017
The Harvard organic photovoltaic dataset SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ... Scientific Data 3, 160086, 2016	101	2016
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	97	2022
Reinforcement learning for molecular design guided by quantum mechanics GNC Simm, R Pinsler, JM Hernández-Lobato International Conference on Machine Learning, 8959-8969, 2020	94	2020
A Generative Model for Molecular Distance Geometry GNC Simm, JM Hernández-Lobato International Conference on Machine Learning, 8949-8958, 2019	90	2019
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	84	2016
Systematic error estimation for chemical reaction energies GN Simm, M Reiher Journal of chemical theory and computation 12 (6), 2762-2773, 2016	78	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	76	2018
Uncertainty quantification for quantum chemical models of complex reaction networks J Proppe, T Husch, GN Simm, M Reiher Faraday discussions 195, 497-520, 2016	74	2016
Symmetry-Aware Actor-Critic for 3D Molecular Design GNC Simm, R Pinsler, G Csányi, JM Hernández-Lobato arXiv preprint arXiv:2011.12747, 2020	55	2020
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	53	2022
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	51	2020
Error assessment of computational models in chemistry GN Simm, J Proppe, M Reiher CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017	38	2017
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	35	2021
Flow Annealed Importance Sampling Bootstrap LI Midgley, V Stimper, GNC Simm, B Schölkopf, JM Hernández-Lobato arXiv preprint arXiv:2208.01893, 2022	18	2022
A Fresh Look at De Novo Molecular Design Benchmarks A Tripp, GNC Simm, JM Hernández-Lobato NeurIPS 2021 AI for Science Workshop, 2021	7	2021
qcscine/chemoton: Release 2.2. 0 M Bensberg, SA Grimmel, GN Simm, JG Sobez, M Steiner, P Türtscher, ... Zenodo, 2022	4	2022
Bootstrap Your Flow LI Midgley, V Stimper, GNC Simm, JM Hernández-Lobato arXiv preprint arXiv:2111.11510, 2021	3	2021

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