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We demonstrate the utility of the MOLAN workflow in the context of a challenging multi-molecule property prediction problem: the determination of melting points solely from single molecule structure. This application serves as a case study for how to employ the MOLAN workflow in the context of molecular property prediction.<\/jats:p>","DOI":"10.1088\/2632-2153\/ab8aa3","type":"journal-article","created":{"date-parts":[[2020,4,17]],"date-time":"2020-04-17T18:36:53Z","timestamp":1587148613000},"page":"025015","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":39,"title":["A machine learning workflow for molecular analysis: application to melting points"],"prefix":"10.1088","volume":"1","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9056-9855","authenticated-orcid":false,"given":"Ganesh","family":"Sivaraman","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1470-1903","authenticated-orcid":false,"given":"Nicholas E","family":"Jackson","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Benjamin","family":"Sanchez-Lengeling","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"\u00c1lvaro","family":"V\u00e1zquez-Mayagoitia","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8277-4434","authenticated-orcid":false,"given":"Al\u00e1n","family":"Aspuru-Guzik","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Venkatram","family":"Vishwanath","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Juan J","family":"de Pablo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"266","published-online":{"date-parts":[[2020,6,22]]},"reference":[{"key":"mlstab8aa3bib1","doi-asserted-by":"publisher","first-page":"4977","DOI":"10.1021\/jm4004285","article-title":"QSAR modeling: where have you been? where are you going to?","volume":"57","author":"Cherkasov","year":"2014","journal-title":"J. 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