Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

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© The Royal Society of Chemistry 2021. Accurate and rapid evaluation of whether substrates can undergo the desired the transformation is crucial and challenging for both human knowledge and computer predictions. Despite the potential of machine learning in predicting chemical reactivity such as sele...

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Bibliographic Details
Main Authors: guan, yanfei, Coley, Connor W, Wu, Haoyang, Duminda, Ranasinghe, Heid, Esther, Struble, Thomas James, Pattanaik, Lagnajit, Green, William H, Jensen, Klavs F
Format: Article
Language:English
Published: Royal Society of Chemistry (RSC) 2021
Online Access:https://hdl.handle.net/1721.1/133475

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https://hdl.handle.net/1721.1/133475

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