Machine learning meets volcano plots: computational discovery of cross-coupling catalysts B Meyer, B Sawatlon, S Heinen, OA Von Lilienfeld, C Corminboeuf Chemical science 9 (35), 7069-7077, 2018 | 200 | 2018 |
Thousands of reactants and transition states for competing E2 and S2 reactions GF von Rudorff, SN Heinen, M Bragato, OA von Lilienfeld Machine Learning: Science and Technology 1 (4), 045026, 2020 | 54 | 2020 |
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space S Heinen, GF von Rudorff, OA von Lilienfeld The Journal of Chemical Physics 155 (6), 2021 | 50 | 2021 |
Machine learning the computational cost of quantum chemistry S Heinen, M Schwilk, GF von Rudorff, OA von Lilienfeld Machine Learning: Science and Technology 1 (2), 025002, 2020 | 40 | 2020 |
Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations D Khan, S Heinen, OA von Lilienfeld The Journal of Chemical Physics 159 (3), 2023 | 9 | 2023 |
Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning S Heinen, GF von Rudorff, OA von Lilienfeld The Journal of Chemical Physics 157 (22), 2022 | 9 | 2022 |
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project HP Lüthi, S Heinen, G Schneider, A Glöss, MP Brändle, RA King, ... Journal of Computational Science 15, 65-73, 2016 | 4 | 2016 |
Reducing training data needs with minimal multilevel machine learning (M3L) S Heinen, D Khan, GF von Rudorff, K Karandashev, DJ Arismendi Arrieta, ... Machine Learning: Science and Technology, 2023 | 3 | 2023 |
Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte design K Karandashev, J Weinreich, S Heinen, DJ Arismendi Arrieta, ... Journal of Chemical Theory and Computation 19 (23), 8861-8870, 2023 | 1 | 2023 |
Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials S Lee, S Heinen, D Khan, OA von Lilienfeld Machine Learning: Science and Technology, 2023 | 1 | 2023 |
Quantum Machine Learning Applied to Chemical Reaction Space S Heinen University_of_Basel, 2021 | 1 | 2021 |
Combination rule for Hammett constants in computational catalyst discovery VD Rakotonirina, M Bragato, S Heinen, OA von Lilienfeld arXiv preprint arXiv:2405.07747, 2024 | | 2024 |
Geometry Relaxation and Transition State Search throughout Chemical Compound Space with Quantum Machine Learning S Heinen, GF von Rudorff, OA von Lilienfeld arXiv preprint arXiv:2205.02623, 2022 | | 2022 |