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Puck van Gerwen
Puck van Gerwen
在 epfl.ch 的电子邮件经过验证
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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
462021
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
232022
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
212022
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
202020
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
102022
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
82023
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
32023
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
22024
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
1*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
12024
LCMD
S Bassetta, JT Blaskovits, L Bomble, EAG Bremond, K Briling, V Bujard, ...
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