{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T20:38:17Z","timestamp":1775680697105,"version":"3.50.1"},"reference-count":38,"publisher":"American Chemical Society (ACS)","issue":"3","license":[{"start":{"date-parts":[[2024,1,17]],"date-time":"2024-01-17T00:00:00Z","timestamp":1705449600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-001"},{"start":{"date-parts":[[2024,1,17]],"date-time":"2024-01-17T00:00:00Z","timestamp":1705449600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-009"},{"start":{"date-parts":[[2024,1,17]],"date-time":"2024-01-17T00:00:00Z","timestamp":1705449600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"}],"funder":[{"DOI":"10.13039\/100007767","name":"Material Measurement Laboratory","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007767","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,2,12]]},"DOI":"10.1021\/acs.jcim.3c01758","type":"journal-article","created":{"date-parts":[[2024,1,17]],"date-time":"2024-01-17T13:19:05Z","timestamp":1705497545000},"page":"690-696","source":"Crossref","is-referenced-by-count":11,"title":["AIRI: Predicting Retention Indices and Their Uncertainties Using Artificial Intelligence"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8189-3821","authenticated-orcid":true,"given":"Lewis Y.","family":"Geer","sequence":"first","affiliation":[{"name":"National Institute of Standards and Technology, 100 Bureau Dr., Gaithersburg, Maryland 20899, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9384-3450","authenticated-orcid":true,"given":"Stephen E.","family":"Stein","sequence":"additional","affiliation":[{"name":"National Institute of Standards and Technology, 100 Bureau Dr., Gaithersburg, Maryland 20899, United States"}]},{"given":"William Gary","family":"Mallard","sequence":"additional","affiliation":[{"name":"National Institute of Standards and Technology, 100 Bureau Dr., Gaithersburg, Maryland 20899, United States"}]},{"given":"Douglas J.","family":"Slotta","sequence":"additional","affiliation":[{"name":"National Institute of Standards and Technology, 100 Bureau Dr., Gaithersburg, Maryland 20899, United States"}]}],"member":"316","published-online":{"date-parts":[[2024,1,17]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.19580410703"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/S1044-0305(98)00159-7"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2007.05.044"},{"key":"ref4\/cit4","unstructured":"NIST Mass Spectrometry Data Center. NIST EI-MS Spectral\nLibrary, 2023. https:\/\/chemdata.nist.gov\/dokuwiki\/doku.php?id=chemdata:ridatabase."},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/ci600548y"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9673(00)00901-8"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9673(91)80028-F"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2003.12.003"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9673(00)80220-4"},{"key":"ref10\/cit10","first-page":"169","volume":"48","author":"Randi\u0107 M.","year":"2001","journal-title":"Acta Chim. Slov."},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9673(91)85060-S"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9673(00)94575-8"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2015.09.086"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1406.1231"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2022.103373"},{"key":"ref16\/cit16","volume-title":"Deep Learning for the Life Sciences","author":"Ramsundar B.","year":"2019"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2019.460395"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2023.464176"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.3390\/separations9100265"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2014.06.002"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22179194"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2020.12.043"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1109\/ACCESS.2020.3045047"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.3390\/biomedicines10040879"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2021.462100"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.6b00868"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/jssc.201300254"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2008.01.003"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1905.12712"},{"key":"ref30\/cit30","unstructured":"Vaswani, A.; Shazeer, N.; Parmar, N.; Uszkoreit, J.; Jones, L.; Gomez, A. N.; Kaiser, L.; Polosukhin, I. Attention Is All You Need. In  31st Conference on Neural Information Processing Systems (NIPS 2017) 2017. Long Beach, CA, USA"},{"key":"ref31\/cit31","unstructured":"RDKit: Open-Source Cheminformatics, 2023. https:\/\/www.rdkit.org RDKit."},{"key":"ref32\/cit32","first-page":"8024","volume-title":"Advances in Neural Information Processing Systems 32 (NeurIPS 2019)","author":"Paszke A.","year":"2019"},{"key":"ref33\/cit33","volume-title":"PyTorchLightning\/Pytorch-Lightning: 0.7.6 Release","author":"Falcon W.","year":"2020"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"56","DOI":"10.25080\/Majora-92bf1922-00a","volume-title":"Proceedings of the 9th Python in Science Conference","author":"McKinney W.","year":"2010"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2649-2"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/ac3eb3"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00502"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01758","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01758","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,12]],"date-time":"2024-02-12T09:12:51Z","timestamp":1707729171000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01758"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,1,17]]},"references-count":38,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2024,2,12]]}},"alternative-id":["10.1021\/acs.jcim.3c01758"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01758","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,1,17]]}}}