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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| 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 |