Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

[Image: see text] Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: Given reactants and reagents, predict the products. Similar to other work, we treat reaction prediction as a machine tran...

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Detalles Bibliográficos
Autores principales: Schwaller, Philippe, Laino, Teodoro, Gaudin, Théophile, Bolgar, Peter, Hunter, Christopher A., Bekas, Costas, Lee, Alpha A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6764164/
https://www.ncbi.nlm.nih.gov/pubmed/31572784
http://dx.doi.org/10.1021/acscentsci.9b00576

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6764164/
https://www.ncbi.nlm.nih.gov/pubmed/31572784
http://dx.doi.org/10.1021/acscentsci.9b00576

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