RN
Publications
- QMugs 1.1: quantum mechanical properties of organic compounds commonly encountered in reactivity datasets
- Targeting protein-ligand neosurfaces using a generalizable deep learning approach
- Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions
- FSscore: A Personalized Machine Learning‐Based Synthetic Feasibility Score
- Targeting protein–ligand neosurfaces with a generalizable deep learning tool
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Co-workers & collaborators
- BC
Bruno Correia
- TS
Thijs Stuyver
- PS
Philippe Schwaller
- JA
Javier Emilio Alfonso Ramos
PhD student - Paris, France