Gregor N. C. Simm

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Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichVerified email at phys.chem.ethz.ch
José Miguel Hernández-LobatoAssociate Professor in Machine Learning, University of CambridgeVerified email at cam.ac.uk
Jonny ProppeAssistant Professor of Computational Materials Design, 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-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
Robert PinslerMicrosoft ResearchVerified email at microsoft.com
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeVerified email at cam.ac.uk
Austin TrippUniversity of CambridgeVerified email at cam.ac.uk
Andreas BenderCSO of Terra Lumina (https://www.terralumina.bio); Professor for Molecular Informatics in CambridgeVerified email at cam.ac.uk
Miguel García-OrtegónPhD student, University of CambridgeVerified email at cam.ac.uk
Vincent StimperUniversity of Cambridge, Max Planck Institute for Intelligent SystemsVerified email at cam.ac.uk
Jan Patrick UnsleberPostdoctoral Researcher, ETH ZurichVerified email at phys.chem.ethz.ch
Christoph BrunkenETH ZürichVerified email at phys.chem.ethz.ch
Miguel SteinerPhD Student at ETH ZürichVerified email at phys.chem.ethz.ch
Stephanie A. GrimmelETH ZürichVerified email at phys.chem.ethz.ch
Laurence MidgleyVerified email at cam.ac.uk

Gregor N. C. Simm

Microsoft Research

Verified email at microsoft.com - Homepage

Reinforcement Learning Graph Neural Networks Quantum Chemistry


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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	125	2015
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	105	2018
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	74	2016
The Harvard organic photovoltaic dataset SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ... Scientific Data 3, 160086, 2016	71	2016
Context-Driven Exploration of Complex Chemical Reaction Networks GN Simm, M Reiher Journal of chemical theory and computation 13 (12), 6108-6119, 2017	68	2017
Systematic error estimation for chemical reaction energies GN Simm, M Reiher Journal of chemical theory and computation 12 (6), 2762-2773, 2016	66	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	60	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	59	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	49	2020
A Generative Model for Molecular Distance Geometry GNC Simm, JM Hernández-Lobato International Conference on Machine Learning, 8949-8958, 2019	39	2019
Error assessment of computational models in chemistry GN Simm, J Proppe, M Reiher CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017	31	2017
Symmetry-Aware Actor-Critic for 3D Molecular Design GNC Simm, R Pinsler, G Csányi, JM Hernández-Lobato arXiv preprint arXiv:2011.12747, 2020	27	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	25	2020
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design M García-Ortegón, GNC Simm, AJ Tripp, JM Hernández-Lobato, A Bender, ... arXiv preprint arXiv:2110.15486, 2021	4	2021
A Fresh Look at De Novo Molecular Design Benchmarks A Tripp, GNC Simm, JM Hernández-Lobato NeurIPS 2021 AI for Science Workshop, 2021	1	2021
qcscine/utilities: Release 3.0.1 F Bosia, C Brunken, SA Grimmel, MP Haag, MA Heuer, GN Simm, ... Zenodo, 2020	1	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		2022
Bootstrap Your Flow LI Midgley, V Stimper, GNC Simm, JM Hernández-Lobato arXiv preprint arXiv:2111.11510, 2021		2021
Error-Controlled Quantum Chemical Exploration of Reaction Networks GNC Simm ETH Zurich, 2018		2018

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