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Kreutter, David; Reymond, Jean-Louis (2023). Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search. Chemical Science, 14(36), pp. 9959-9969. The Royal Society of Chemistry 10.1039/d3sc01604h
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; 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
