Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy

We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents...

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Detalles Bibliográficos
Autores principales: Schwaller, Philippe, Petraglia, Riccardo, Zullo, Valerio, Nair, Vishnu H., Haeuselmann, Rico Andreas, Pisoni, Riccardo, Bekas, Costas, Iuliano, Anna, Laino, Teodoro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8152799/
https://www.ncbi.nlm.nih.gov/pubmed/34122839
http://dx.doi.org/10.1039/c9sc05704h

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8152799/
https://www.ncbi.nlm.nih.gov/pubmed/34122839
http://dx.doi.org/10.1039/c9sc05704h

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