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Gregor N. C. Simm | Researchclopedia

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Gregor N. C. Simm

University of Cambridge ORCID

30

Works

1,701

Citations

14

h-index

16

i10-index

Research Topics

Machine Learning in Materials Science Computational Drug Discovery Methods Protein Structure and Dynamics

Affiliations

Harvard University2016–2016

University of Cambridge2019–2025

ETH Zurich2015–2020

Microsoft Research (United Kingdom)2025–2025

Top Works

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

Ilyes Batatia,Dávid Péter Kovács,et al.

2022269 citations

Innovative Microfluidic and Catalytic Techniques Innovation

Advanced Chemical Physics Studies

Exploration of Reaction Pathways and Chemical Transformation Networks

Gregor N. C. Simm,Alain C. Vaucher,et al.

2018252 citations

Heuristics-Guided Exploration of Reaction Mechanisms

Maike Bergeler,Gregor N. C. Simm,et al.

2015174 citations

Context-Driven Exploration of Complex Chemical Reaction Networks

Gregor N. C. Simm,Markus Reiher

2017145 citations

The Harvard organic photovoltaic dataset

Steven A. Lopez,Edward O. Pyzer‐Knapp,et al.

2016141 citations

The design space of E(3)-equivariant atom-centred interatomic potentials

Ilyes Batatia,Simon Batzner,et al.

2025134 citations

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design

Miguel García-Ortegón,Gregor N. C. Simm,et al.

2022109 citations

The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials

Ilyes Batatia,Simon Batzner,et al.

202298 citations

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

Gregor N. C. Simm,Markus Reiher

201890 citations