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Deep Learning of Activation Energies

[Image: see text] Quantitative predictions of reaction properties, such as activation energy, have been limited due to a lack of available training data. Such predictions would be useful for computer-assisted reaction mechanism generation and organic synthesis planning. We develop a template-free de...

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Detalles Bibliográficos
Autores principales: Grambow, Colin A., Pattanaik, Lagnajit, Green, William H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7311089/
https://www.ncbi.nlm.nih.gov/pubmed/32216310
http://dx.doi.org/10.1021/acs.jpclett.0c00500