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

ανά Pesciullesi, Giorgio, Schwaller, Philippe, Laino, Teodoro, Reymond, Jean-Louis
Τόπος έκδοσης Nat Commun (2020)

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

ανά Schwaller, Philippe, Gaudin, Théophile, Lányi, Dávid, Bekas, Costas, Laino, Teodoro
Τόπος έκδοσης Chem Sci (2018)

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

ανά Schwaller, Philippe, Hoover, Benjamin, Reymond, Jean-Louis, Strobelt, Hendrik, Laino, Teodoro
Τόπος έκδοσης Sci Adv (2021)

A QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5'-monophosphate Decarboxylase using Two Different QM Regions: Acceleration too Small to Explain Ra...

ανά Stanton, Courtney, Kuo, I-Feng W., Mundy, Christopher J., Laino, Teodoro, Houk, K. N.
Έκδοση 2007

Automated extraction of chemical synthesis actions from experimental procedures

ανά Vaucher, Alain C., Zipoli, Federico, Geluykens, Joppe, Nair, Vishnu H., Schwaller, Philippe, Laino, Teodoro
Τόπος έκδοσης Nat Commun (2020)

Inferring experimental procedures from text-based representations of chemical reactions

ανά Vaucher, Alain C., Schwaller, Philippe, Geluykens, Joppe, Nair, Vishnu H., Iuliano, Anna, Laino, Teodoro
Τόπος έκδοσης Nat Commun (2021)

Stereoretentive Chlorination of Cyclic Alcohols Catalyzed by Titanium (IV) Tetrachloride: Evidence for a Front Side Attack Mechanism

ανά Mondal, Deboprosad, Li, Song Ye, Bellucci, Luca, Laino, Teodoro, Tafi, Andrea, Guccione, Salvatore, Lepore, Salvatore D.
Έκδοση 2013

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

ανά Schwaller, Philippe, Laino, Teodoro, Gaudin, Théophile, Bolgar, Peter, Hunter, Christopher A., Bekas, Costas, Lee, Alpha A.
Τόπος έκδοσης ACS Cent Sci (2019)

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

ανά Mones, Letif, Jones, Andrew, Götz, Andreas W, Laino, Teodoro, Walker, Ross C, Leimkuhler, Ben, Csányi, Gábor, Bernstein, Noam
Τόπος έκδοσης J Comput Chem (2015)

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

ανά Schwaller, Philippe, Petraglia, Riccardo, Zullo, Valerio, Nair, Vishnu H., Haeuselmann, Rico Andreas, Pisoni, Riccardo, Bekas, Costas, Iuliano, Anna, Laino, Teodoro
Τόπος έκδοσης Chem Sci (2020)