| Giant Huang–Rhys factor for electron capture by the iodine intersitial in perovskite solar cells LD Whalley, P Van Gerwen, JM Frost, S Kim, SN Hood, A Walsh Journal of the American Chemical Society 143 (24), 9123-9128, 2021 | 57 | 2021 |
| Physics-based representations for machine learning properties of chemical reactions P van Gerwen, A Fabrizio, MD Wodrich, C Corminboeuf Machine Learning: Science and Technology 3 (4), 045005, 2022 | 34 | 2022 |
| OSCAR: an extensive repository of chemically and functionally diverse organocatalysts S Gallarati, P van Gerwen, R Laplaza, S Vela, A Fabrizio, C Corminboeuf Chemical Science 13 (46), 13782-13794, 2022 | 30 | 2022 |
| Carriercapture. jl: Anharmonic carrier capture S Kim, SN Hood, P van Gerwen, LD Whalley, A Walsh Journal of Open Source Software 5 (47), 2102, 2020 | 28 | 2020 |
| Metric learning for kernel ridge regression: assessment of molecular similarity R Fabregat, P van Gerwen, M Haeberle, F Eisenbrand, C Corminboeuf Machine Learning: Science and Technology 3 (3), 035015, 2022 | 12 | 2022 |
| Genetic algorithms for the discovery of homogeneous catalysts S Gallarati, P Van Gerwen, AA Schoepfer, R Laplaza, C Corminboeuf Chimia 77 (1/2), 39-47, 2023 | 10 | 2023 |
| 3DReact: Geometric Deep Learning for Chemical Reactions P van Gerwen, KR Briling, C Bunne, VR Somnath, R Laplaza, A Krause, ... Journal of Chemical Information and Modeling, 2024 | 7* | 2024 |
| A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as Primary Target S Gallarati, P van Gerwen, R Laplaza, L Brey, A Makaveev, ... Chemical Science, 2024 | 6 | 2024 |
| Could ChatGPT get an engineering degree? Evaluating higher education vulnerability to AI assistants B Borges, N Foroutan, D Bayazit, A Sotnikova, S Montariol, T Nazaretzky, ... Proceedings of the National Academy of Sciences 121 (49), e2414955121, 2024 | 4 | 2024 |
| Benchmarking machine-readable vectors of chemical reactions on computed activation barriers P van Gerwen, KR Briling, Y Calvino Alonso, M Franke, C Corminboeuf Digital Discovery, 2024 | 4 | 2024 |
| Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’ P van Gerwen, MD Wodrich, R Laplaza, C Corminboeuf Machine Learning: Science and Technology 4 (4), 048002, 2023 | 3 | 2023 |
| Integer linear programming for unsupervised training set selection in molecular machine learning M Haeberle, P van Gerwen, R Laplaza, KR Briling, J Weinreich, ... arXiv preprint arXiv:2410.16122, 2024 | | 2024 |
| Machine-learning quantum-chemical properties of molecules and chemical reactions P van Gerwen EPFL, 2024 | | 2024 |
| LCMD S Bassetta, JT Blaskovits, L Bomble, EAG Bremond, K Briling, V Bujard, ... | | |
Rubén LaplazaLCMD EPFLVerified email at epfl.ch
