Machine learning in chemistry

por Pyzer-Knapp, Edward O, Laino, Teodoro
Publicado 2019

The rise of automated curiosity-driven discoveries in chemistry

por Bustillo, Latimah, Laino, Teodoro, Rodrigues, Tiago
Publicado 2023

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

Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates

por Pesciullesi, Giorgio, Schwaller, Philippe, Laino, Teodoro, Reymond, Jean-Louis
Publicado 2020

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

por Schwaller, Philippe, Gaudin, Théophile, Lányi, Dávid, Bekas, Costas, Laino, Teodoro
Publicado 2018

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

por Schwaller, Philippe, Hoover, Benjamin, Reymond, Jean-Louis, Strobelt, Hendrik, Laino, Teodoro
Publicado 2021

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

Biocatalysed synthesis planning using data-driven learning

por Probst, Daniel, Manica, Matteo, Nana Teukam, Yves Gaetan, Castrogiovanni, Alessandro, Paratore, Federico, Laino, Teodoro
Publicado 2022

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

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

por Schwaller, Philippe, Laino, Teodoro, Gaudin, Théophile, Bolgar, Peter, Hunter, Christopher A., Bekas, Costas, Lee, Alpha A.
Publicado 2019

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

por Mones, Letif, Jones, Andrew, Götz, Andreas W, Laino, Teodoro, Walker, Ross C, Leimkuhler, Ben, Csányi, Gábor, Bernstein, Noam
Publicado 2015

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy

por Schwaller, Philippe, Petraglia, Riccardo, Zullo, Valerio, Nair, Vishnu H., Haeuselmann, Rico Andreas, Pisoni, Riccardo, Bekas, Costas, Iuliano, Anna, Laino, Teodoro
Publicado 2020