Friday, May 29 2020, 03:06 am
Predicting retrosynthetic pathways using transformer-based …

Predicting retrosynthetic pathways using transformer-based …

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy† Philippe Schwaller, *a Riccardo Petraglia,a Valerio Zullo,b Vishnu H. Nair,a Rico Andreas Haeuselmann,a Riccardo Pisoni,a Costas Bekas,a Anna Iuliano b and Teodoro Lainoa We present an extension of our Molecular Transformer model combined with a hyper-graph exploration