Human-in-the-loop for a Disconnection Aware Retrosynthesis

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.

Retrosynthesis Single-step retrosynthesis

Unassisted Noise Reduction of Chemical Reaction Data Sets

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).