Gregor N. C. Simm
Title
Cited by
Cited by
Year
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
982015
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
702018
The Harvard organic photovoltaic dataset
SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ...
Scientific Data 3, 160086, 2016
562016
Systematic error estimation for chemical reaction energies
GN Simm, M Reiher
Journal of chemical theory and computation 12 (6), 2762-2773, 2016
552016
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
532016
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
482018
Uncertainty quantification for quantum chemical models of complex reaction networks
J Proppe, T Husch, GN Simm, M Reiher
Faraday discussions 195, 497-520, 2016
472016
Context-Driven Exploration of Complex Chemical Reaction Networks
GN Simm, M Reiher
Journal of chemical theory and computation 13 (12), 6108-6119, 2017
452017
Error assessment of computational models in chemistry
GN Simm, J Proppe, M Reiher
CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017
242017
A Generative Model for Molecular Distance Geometry
GNC Simm, JM Hernández-Lobato
arXiv preprint arXiv:1909.11459, 2019
92019
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
72020
Reinforcement learning for molecular design guided by quantum mechanics
G Simm, R Pinsler, JM Hernández-Lobato
International Conference on Machine Learning, 8959-8969, 2020
62020
Symmetry-Aware Actor-Critic for 3D Molecular Design
GNC Simm, R Pinsler, G Csányi, JM Hernández-Lobato
arXiv preprint arXiv:2011.12747, 2020
42020
qcscine/utilities: Release 3.0. 1
F Bosia, C Brunken, SA Grimmel, MP Haag, MA Heuer, GN Simm, ...
Zenodo, 2020
2020
Error-Controlled Quantum Chemical Exploration of Reaction Networks
GNC Simm
ETH Zurich, 2018
2018
Error-Controlled Quantum Chemical Exploration of Reaction Networks
GNC Simm
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Articles 1–16