no code implementations • NeurIPS Workshop AI4Scien 2021 • Andrea Byekwaso, Philippe Schwaller, Alain C. Vaucher, Alessandra Toniato, Teodoro Laino
In this work, we design an approach to provide this option by adapting a transformer-based model for single-step retrosynthesis.
1 code implementation • 2 Feb 2021 • Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino
Existing deep learning models applied to reaction prediction in organic chemistry can reach high levels of accuracy (> 90% for Natural Language Processing-based ones).