Concepedia

Gregor N. C. Simm

GN

14

Publications

1.5K

Citations

13

H-Index

2015

Active since

Affiliations

ETH Zurich(Current)

University of Cambridge

Harvard University

Gregor N. C. Simm is an author at ETH Zurich specializing in engineering, computational chemistry, and natural sciences.

Top concepts

EngineeringComputational ChemistryChemistryNatural SciencesQuantum ChemistryPhysicsComputer ScienceChemical KineticsUncertainty QuantificationBiophysics

Publications per year

2015–2025

14

Publications

14

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields

Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm et al. · arXiv (Cornell University) · 2022 · 266 citations · Full text

Artificial Intelligence, Geometric Learning, Computational Science +14

Exploration of Reaction Pathways and Chemical Transformation Networks

Gregor N. C. Simm, Alain C. Vaucher, Markus Reiher · The Journal of Physical Chemistry A · 2018 · 248 citations · Full text

Process Design, Chemical Engineering, Engineering +14

Heuristics-Guided Exploration of Reaction Mechanisms

Maike Bergeler, Gregor N. C. Simm, Jonny Proppe et al. · Journal of Chemical Theory and Computation · 2015 · 171 citations · Full text

Context-Driven Exploration of Complex Chemical Reaction Networks

Gregor N. C. Simm, Markus Reiher · Journal of Chemical Theory and Computation · 2017 · 140 citations · Full text

Network Science, Engineering, Biochemistry +15

The Harvard organic photovoltaic dataset

Steven A. Lopez, Edward O. Pyzer‐Knapp, Gregor N. C. Simm et al. · Scientific Data · 2016 · 139 citations · Full text

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