Gregor N. C. Simm

1.7k total citations · 1 hit paper
10 papers, 801 citations indexed

About

Gregor N. C. Simm is a scholar working on Materials Chemistry, Computational Theory and Mathematics and Molecular Biology. According to data from OpenAlex, Gregor N. C. Simm has authored 10 papers receiving a total of 801 indexed citations (citations by other indexed papers that have themselves been cited), including 10 papers in Materials Chemistry, 7 papers in Computational Theory and Mathematics and 3 papers in Molecular Biology. Recurrent topics in Gregor N. C. Simm's work include Machine Learning in Materials Science (10 papers), Computational Drug Discovery Methods (7 papers) and Protein Structure and Dynamics (2 papers). Gregor N. C. Simm is often cited by papers focused on Machine Learning in Materials Science (10 papers), Computational Drug Discovery Methods (7 papers) and Protein Structure and Dynamics (2 papers). Gregor N. C. Simm collaborates with scholars based in Switzerland, United Kingdom and United States. Gregor N. C. Simm's co-authors include Markus Reiher, Alain C. Vaucher, Jonny Proppe, Tamara Husch, Kewei Li, Johannes Hachmann, Alán Aspuru‐Guzik, Steven A. Lopez, Edward O. Pyzer‐Knapp and Andreas Bender and has published in prestigious journals such as The Journal of Physical Chemistry A, Journal of Chemical Theory and Computation and Journal of Chemical Information and Modeling.

In The Last Decade

Gregor N. C. Simm

10 papers receiving 791 citations

Hit Papers

The design space of E(3)-equivariant atom-centred interat... 2025 2026 2025 20 40 60
What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

  1. The design space of E(3)-equivariant atom-centred interatomic potentials
    2025 61 citations Simon Batzner, Dávid Péter Kovács et al. Nature Machine Intelligence profile →

Peers — A (Enhanced Table)

Peers by citation overlap · career bar shows stage (early→late) cites · hero ref

Name h Career Trend Papers Cites
Gregor N. C. Simm Switzerland 10 522 302 204 152 109 10 801
Jonny Proppe Germany 15 585 1.1× 223 0.7× 192 0.9× 151 1.0× 89 0.8× 33 1.0k
Rubén Laplaza Switzerland 15 410 0.8× 188 0.6× 171 0.8× 101 0.7× 59 0.5× 46 890
Valentín Vassilev-Galindo Luxembourg 10 661 1.3× 276 0.9× 187 0.9× 131 0.9× 32 0.3× 12 1.0k
Benjamin Meyer Switzerland 18 772 1.5× 282 0.9× 158 0.8× 286 1.9× 100 0.9× 27 1.1k
Andrea Grisafi Switzerland 10 806 1.5× 411 1.4× 211 1.0× 302 2.0× 51 0.5× 14 960
Franziska Biegler Germany 6 958 1.8× 585 1.9× 283 1.4× 158 1.0× 65 0.6× 11 1.2k
Lagnajit Pattanaik United States 10 496 1.0× 357 1.2× 139 0.7× 81 0.5× 77 0.7× 12 640
Justin Gilmer United States 8 480 0.9× 285 0.9× 196 1.0× 88 0.6× 34 0.3× 18 742
Anders S. Christensen Denmark 16 631 1.2× 367 1.2× 384 1.9× 327 2.2× 61 0.6× 27 1.2k
Christian Devereux United States 3 615 1.2× 414 1.4× 283 1.4× 136 0.9× 47 0.4× 4 757

Countries citing papers authored by Gregor N. C. Simm

Since Specialization
Citations

This map shows the geographic impact of Gregor N. C. Simm's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Gregor N. C. Simm with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Gregor N. C. Simm more than expected).

Fields of papers citing papers by Gregor N. C. Simm

Since Specialization
Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Gregor N. C. Simm. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Gregor N. C. Simm. The network helps show where Gregor N. C. Simm may publish in the future.

Co-authorship network of co-authors of Gregor N. C. Simm

This figure shows the co-authorship network connecting the top 25 collaborators of Gregor N. C. Simm. A scholar is included among the top collaborators of Gregor N. C. Simm based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Gregor N. C. Simm. Gregor N. C. Simm is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

10 of 10 papers shown
1.
Batzner, Simon, Dávid Péter Kovács, Albert Musaelian, et al.. (2025). The design space of E(3)-equivariant atom-centred interatomic potentials. Nature Machine Intelligence. 7(1). 56–67. 61 indexed citations breakdown →
2.
Simm, Gregor N. C., et al.. (2022). DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design. Journal of Chemical Information and Modeling. 62(15). 3486–3502. 60 indexed citations
3.
Simm, Gregor N. C. & Markus Reiher. (2018). Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes. Journal of Chemical Theory and Computation. 14(10). 5238–5248. 57 indexed citations
4.
Simm, Gregor N. C., Alain C. Vaucher, & Markus Reiher. (2018). Exploration of Reaction Pathways and Chemical Transformation Networks. The Journal of Physical Chemistry A. 123(2). 385–399. 162 indexed citations
5.
Simm, Gregor N. C. & Markus Reiher. (2017). Context-Driven Exploration of Complex Chemical Reaction Networks. Journal of Chemical Theory and Computation. 13(12). 6108–6119. 94 indexed citations
6.
Simm, Gregor N. C., Jonny Proppe, & Markus Reiher. (2017). Error Assessment of Computational Models in Chemistry. CHIMIA International Journal for Chemistry. 71(4). 202–202. 26 indexed citations
7.
Proppe, Jonny, Tamara Husch, Gregor N. C. Simm, & Markus Reiher. (2016). Uncertainty quantification for quantum chemical models of complex reaction networks. Faraday Discussions. 195. 497–520. 57 indexed citations
8.
Lopez, Steven A., Edward O. Pyzer‐Knapp, Gregor N. C. Simm, et al.. (2016). The Harvard organic photovoltaic dataset. Scientific Data. 3(1). 160086–160086. 99 indexed citations
9.
Simm, Gregor N. C. & Markus Reiher. (2016). Systematic Error Estimation for Chemical Reaction Energies. Journal of Chemical Theory and Computation. 12(6). 2762–2773. 59 indexed citations
10.
Simm, Gregor N. C., et al.. (2015). Heuristics-Guided Exploration of Reaction Mechanisms. Journal of Chemical Theory and Computation. 11(12). 5712–5722. 126 indexed citations

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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