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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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Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:Chem Sci
Prif Awduron: Wang, Xiaoxue, Qian, Yujie, Gao, Hanyu, Coley, Connor W., Mo, Yiming, Barzilay, Regina, Jensen, Klavs F.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: The Royal Society of Chemistry 2020
Pynciau:
Mynediad Ar-lein: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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