Stefan Heinen

Stefan Heinen

Vector Institute - / Canada
Engineering & Technology / Computer Science
AD Scientific Index ID: 5379935
person_outline Stefan Heinen's MOST POPULAR ARTICLES
1-) Machine learning meets volcano plots: computational discovery of cross-coupling catalystsB Meyer, B Sawatlon, S Heinen, OA Von Lilienfeld, C CorminboeufChemical science 9 (35), 7069-7077, 20182052018
2-) Thousands of reactants and transition states for competing E2 and S2 reactionsGF von Rudorff, SN Heinen, M Bragato, OA von LilienfeldMachine Learning: Science and Technology 1 (4), 045026, 2020562020
3-) Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant spaceS Heinen, GF von Rudorff, OA von LilienfeldThe Journal of Chemical Physics 155 (6), 2021502021
4-) Machine learning the computational cost of quantum chemistryS Heinen, M Schwilk, GF von Rudorff, OA von LilienfeldMachine Learning: Science and Technology 1 (2), 025002, 2020462020
5-) Transition state search and geometry relaxation throughout chemical compound space with quantum machine learningS Heinen, GF von Rudorff, OA von LilienfeldThe Journal of Chemical Physics 157 (22), 2022152022