Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions

por Schilter, Oliver, Vaucher, Alain, Schwaller, Philippe, Laino, Teodoro
Publicado 2023

Enhancing diversity in language based models for single-step retrosynthesis

por Toniato, Alessandra, Vaucher, Alain C., Schwaller, Philippe, Laino, Teodoro
Publicado 2023

Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis

por Suvarna, Manu, Vaucher, Alain Claude, Mitchell, Sharon, Laino, Teodoro, Pérez-Ramírez, Javier
Publicado 2023

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

por Thakkar, Amol, Vaucher, Alain C., Byekwaso, Andrea, Schwaller, Philippe, Toniato, Alessandra, Laino, Teodoro
Publicado 2023

Automated extraction of chemical synthesis actions from experimental procedures

por Vaucher, Alain C., Zipoli, Federico, Geluykens, Joppe, Nair, Vishnu H., Schwaller, Philippe, Laino, Teodoro
Publicado 2020

Inferring experimental procedures from text-based representations of chemical reactions

por Vaucher, Alain C., Schwaller, Philippe, Geluykens, Joppe, Nair, Vishnu H., Iuliano, Anna, Laino, Teodoro
Publicado 2021

Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

por Toniato, Alessandra, Unsleber, Jan P., Vaucher, Alain C., Weymuth, Thomas, Probst, Daniel, Laino, Teodoro, Reiher, Markus
Publicado 2023

Fast Customization of Chemical Language Models to Out-of-Distribution Data Sets

por Toniato, Alessandra, Vaucher, Alain C., Lehmann, Marzena Maria, Luksch, Torsten, Schwaller, Philippe, Stenta, Marco, Laino, Teodoro
Publicado 2023