Concepedia

Stefan Heinen

SH

8

Publications

441

Citations

8

H-Index

2018

Active since

Affiliations

University of Basel(Current)

Technische Universität Berlin

Vector Institute

University of Toronto

Max Planck Institute for Informatics

Stefan Heinen is an author at University of Basel specializing in molecular design, molecular dynamics, and molecular simulation.

ORCID

Top concepts

Publications per year

2018–2025

8

Publications

8

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

Benjamin Meyer, Boodsarin Sawatlon, Stefan Heinen et al. · Chemical Science · 2018 · 226 citations · Full text

Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space

Stefan Heinen, Guido Falk von Rudorff, O. Anatole von Lilienfeld · The Journal of Chemical Physics · 2021 · 78 citations · Full text

Thousands of reactants and transition states for competing E2 and S N 2 reactions

Guido Falk von Rudorff, Stefan Heinen, Marco Bragato et al. · Machine Learning Science and Technology · 2020 · 56 citations · Full text

Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning

Stefan Heinen, Guido Falk von Rudorff, O. Anatole von Lilienfeld · The Journal of Chemical Physics · 2022 · 22 citations · Full text

Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations

Danish Khan, Stefan Heinen, O. Anatole von Lilienfeld · The Journal of Chemical Physics · 2023 · 19 citations · Full text

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