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Orsi, Markus; Probst, Daniel; Schwaller, Philippe; Reymond, Jean-Louis (2023). Alchemical analysis of FDA approved drugs. Digital discovery, 2(5), pp. 1289-1296. Royal Society of Chemistry 10.1039/d3dd00039g
Probst, Daniel; Schwaller, Philippe; Reymond, Jean-Louis (2022). Reaction classification and yield prediction using the differential reaction fingerprint DRFP. Digital discovery, 1(2), pp. 91-97. Royal Society of Chemistry 10.1039/d1dd00006c
Kreutter, David; Schwaller, Philippe; Reymond, Jean-Louis (2021). Predicting enzymatic reactions with a molecular transformer. Chemical Science, 12(25), pp. 8648-8659. The Royal Society of Chemistry 10.1039/D1SC02362D
Schwaller, Philippe; Hoover, Benjamin; Reymond, Jean-Louis; Strobelt, Hendrik; Laino, Teodoro (2021). Extraction of organic chemistry grammar from unsupervised learning of chemical reactions. Science Advances, 7(15) American Association for the Advancement of Science 10.1126/sciadv.abe4166
Schwaller, Philippe; Vaucher, Alain C; Laino, Teodoro; Reymond, Jean-Louis (2021). Prediction of chemical reaction yields using deep learning. Machine learning: science and technology, 2(1), 015016. IOP Publishing 10.1088/2632-2153/abc81d
Schwaller, Philippe; Probst, Daniel; Vaucher, Alain C.; Nair, Vishnu H.; Kreutter, David Patrick Joseph; Laino, Teodoro; Reymond, Jean-Louis (2021). Mapping the space of chemical reactions using attention-based neural networks. Nature machine intelligence, 3(2), pp. 144-152. Springer Nature 10.1038/s42256-020-00284-w
Pesciullesi, Giorgio; Schwaller, Philippe; Laino, Teodoro; Reymond, Jean-Louis (2020). Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates. Nature Communications, 11(1) Springer Nature 10.1038/s41467-020-18671-7
Schwaller, Philippe; Probst, Daniel; Vaucher, Alain C.; Nair, Vishnu H; Laino, Teodoro; Reymond, Jean-Louis (26 December 2019). Data-Driven Chemical Reaction Classification, Fingerprinting and Clustering using Attention-Based Neural Networks ChemRxiv 10.26434/chemrxiv.9897365.v2
