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Royal Society of Chemistry, Chemical Science, 6(12), p. 2198-2208, 2021

DOI: 10.1039/d0sc04823b

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

Journal article published in 2021 by Yanfei Guan ORCID, Connor W. Coley ORCID, Ranasinghe Duminda, Esther Heid ORCID, Thomas James Struble ORCID, Haoyang Wu ORCID, Lagnajit Pattanaik ORCID, William H. Green ORCID, Klavs F. Jensen ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Integrating feature learning and on-the-fly feather engineering enables fast and accurate reacitvity predictions using large or small dataset.