Negative Data in Data Sets for Machine Learning Training

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTNegative Data in Data Sets for Machine Learning TrainingMichael P. MaloneyMichael P. MaloneyDepartment of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United StatesMore by Michael P. Maloneyhttps://orcid.org/0009-0001-3385-7567, Connor W. ColeyConnor W. ColeyDepartment of Chemical Engineering and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United StatesMore by Connor W. Coleyhttps://orcid.org/0000-0002-8271-8723, Samuel GenhedenSamuel GenhedenMolecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Pepparedsleden 1, SE-431 83 Mölndal, SwedenMore by Samuel Genhedenhttps://orcid.org/0000-0002-7624-7363, Nessa CarsonNessa CarsonEarly Chemical Development, Pharmaceutical Sciences, R&D, AstraZeneca, Macclesfield SK10 2NA, U.K.More by Nessa Carsonhttps://orcid.org/0000-0002-2769-1775, Paul HelquistPaul HelquistDepartment of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United StatesMore by Paul Helquisthttps://orcid.org/0000-0003-4380-9566, Per-Ola NorrbyPer-Ola NorrbyData Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca, Gothenburg, Pepparedsleden 1, SE-431 83 Mölndal, SwedenMore by Per-Ola Norrbyhttps://orcid.org/0000-0002-2419-0705, and Olaf Wiest*Olaf WiestDepartment of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States*Email: [email protected]More by Olaf Wiesthttps://orcid.org/0000-0001-9316-7720Cite this: Org. Lett. 2023, 25, 17, 2945–2947Publication Date (Web):April 26, 2023Publication History Received19 April 2023Published online26 April 2023Published inissue 5 May 2023https://pubs.acs.org/doi/10.1021/acs.orglett.3c01282https://doi.org/10.1021/acs.orglett.3c01282editorialACS PublicationsCopyright © Published 2023 by American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views7805Altmetric-Citations5LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (945 KB) Get e-AlertscloseSUBJECTS:Addition reactions,Chemical reactions,Machine learning,Materials,Organic synthesis Get e-Alerts