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Stefan Heinen
Researcher at University of Basel
Publications - 13
Citations - 299
Stefan Heinen is an academic researcher from University of Basel. The author has contributed to research in topics: Quantum machine learning & Transition state. The author has an hindex of 4, co-authored 9 publications receiving 157 citations. Previous affiliations of Stefan Heinen include École Polytechnique Fédérale de Lausanne & University of Vienna.
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Journal ArticleDOI
Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts
Benjamin Meyer,Boodsarin Sawatlon,Stefan Heinen,Stefan Heinen,O. Anatole von Lilienfeld,O. Anatole von Lilienfeld,Clémence Corminboeuf +6 more
TL;DR: The application of modern machine learning to challenges in atomistic simulation is gaining attraction and the potential for innovation in this area is being explored.
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Machine learning the computational cost of quantum chemistry
TL;DR: In this article, the authors introduce quantum machine learning (QML) models of the computational cost of common quantum chemistry tasks such as single point, geometry optimization, and transition state calculations.
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Thousands of reactants and transition states for competing E2 and S$_\mathrm{N}$2 reactions
TL;DR: How quantum machine learning models can support data set extension is demonstrated, and the distribution of key internal coordinates of the transition states of the E2 and S2 reaction channels is discussed.
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Towards the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space
TL;DR: In this paper, a machine learning approach based on reactant-to-barrier (R2B) was proposed to predict activation energies and transition state geometries throughout chemical compound space.
Journal ArticleDOI
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space.
Stefan Heinen,Stefan Heinen,Guido Falk von Rudorff,Guido Falk von Rudorff,O. Anatole von Lilienfeld,O. Anatole von Lilienfeld +5 more
TL;DR: In this paper, a reactant-to-barrier (R2B) model was proposed to predict activation energies and transition state geometries throughout the chemical compound space.