Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning

Infusing “chemical wisdom” should improve the data-driven approaches that rely exclusively on historical synthetic data for automatic retrosynthesis planning. For this purpose, we designed a chemistry-informed molecular graph (CIMG) to describe chemical reactions. A collection of key information tha...

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Detalles Bibliográficos
Autores principales: Zhang, Baicheng, Zhang, Xiaolong, Du, Wenjie, Song, Zhaokun, Zhang, Guozhen, Zhang, Guoqing, Wang, Yang, Chen, Xin, Jiang, Jun, Luo, Yi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: National Academy of Sciences 2022
Materias:
Physical Sciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9564830/
https://www.ncbi.nlm.nih.gov/pubmed/36191228
http://dx.doi.org/10.1073/pnas.2212711119

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9564830/
https://www.ncbi.nlm.nih.gov/pubmed/36191228
http://dx.doi.org/10.1073/pnas.2212711119

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