| Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts S Gallarati, R Fabregat, R Laplaza, S Bhattacharjee, MD Wodrich, ... Chemical Science 12 (20), 6879-6889, 2021 | 69 | 2021 |
| Hamiltonian-reservoir replica exchange and machine learning potentials for computational organic chemistry R Fabregat, A Fabrizio, B Meyer, D Hollas, C Corminboeuf Journal of chemical theory and computation 16 (5), 3084-3094, 2020 | 17 | 2020 |
| Identifying the trade-off between intramolecular singlet fission requirements in donor–acceptor copolymers JT Blaskovits, M Fumanal, S Vela, R Fabregat, C Corminboeuf Chemistry of Materials 33 (7), 2567-2575, 2021 | 14 | 2021 |
| Tuning the thermal stability and photoisomerization of azoheteroarenes through Macrocycle Strain S Vela, A Scheidegger, R Fabregat, C Corminboeuf Chemistry–A European Journal 27 (1), 419-426, 2021 | 14 | 2021 |
| Quantum chemistry meets machine learning A Fabrizio, B Meyer, R Fabregat, C Corminboeuf Chimia 73 (12), 983-983, 2019 | 12 | 2019 |
| 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 | 10 | 2022 |
| Is a single conformer sufficient to describe the reorganization energy of amorphous organic transport materials? JT Blaskovits, KH Lin, R Fabregat, I Swiderska, H Wu, C Corminboeuf The Journal of Physical Chemistry C 125 (31), 17355-17362, 2021 | 8 | 2021 |
| Local kernel regression and neural network approaches to the conformational landscapes of oligopeptides R Fabregat, A Fabrizio, EA Engel, B Meyer, V Juraskova, M Ceriotti, ... Journal of Chemical Theory and Computation 18 (3), 1467-1479, 2022 | 7 | 2022 |
| How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts? S Gallarati, R Fabregat, V Juraskova, TJ Inizan, C Corminboeuf The Journal of Organic Chemistry 87 (14), 8849-8857, 2022 | 5 | 2022 |
| Solving NMF with smoothness and sparsity constraints using PALM R Fabregat, N Pustelnik, P Gonçalves, P Borgnat arXiv preprint arXiv:1910.14576, 2019 | 2 | 2019 |
| From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials F Célerse, MD Wodrich, S Vela, S Gallarati, R Fabregat, V Juraskova, ... Journal of Chemical Information and Modeling, 2024 | | 2024 |
