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Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning

Computer aided synthesis planning of synthetic pathways with green process conditions has become of increasing importance in organic chemistry, but the large search space inherent in synthesis planning and the difficulty in predicting reaction conditions make it a significant challenge. We introduce...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Wang, Xiaoxue, Qian, Yujie, Gao, Hanyu, Coley, Connor W., Mo, Yiming, Barzilay, Regina, Jensen, Klavs F.
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8162445/
https://ncbi.nlm.nih.gov/pubmed/34094345
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc04184j
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