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Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions

We present machine learning models for predicting the chemical context for Buchwald‐Hartwig coupling reactions, i. e., what chemicals to add to the reactants to give a productive reaction. Using reaction data from in‐house electronic lab notebooks, we train two models: one based on single‐label data...

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Detalles Bibliográficos
Autores principales:	Genheden, Samuel, Mårdh, Agnes, Lahti, Gustav, Engkvist, Ola, Olsson, Simon, Kogej, Thierry
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2022
Materias:	Research Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9540548/ https://www.ncbi.nlm.nih.gov/pubmed/35122702 http://dx.doi.org/10.1002/minf.202100294

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