{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,20]],"date-time":"2026-06-20T10:29:47Z","timestamp":1781951387346,"version":"3.54.5"},"reference-count":46,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2022,2,7]],"date-time":"2022-02-07T00:00:00Z","timestamp":1644192000000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,2,28]]},"DOI":"10.1021\/acs.jcim.1c01545","type":"journal-article","created":{"date-parts":[[2022,2,7]],"date-time":"2022-02-07T22:31:31Z","timestamp":1644273091000},"page":"801-816","source":"Crossref","is-referenced-by-count":14,"title":["Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder\u2500Insights for Practical AI-Driven Molecule Generation"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4010-0829","authenticated-orcid":true,"given":"Seung-gu","family":"Kang","sequence":"first","affiliation":[{"name":"Computational Biology Center, IBM Thomas J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, New York 10594, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8550-4854","authenticated-orcid":true,"given":"Joseph A.","family":"Morrone","sequence":"additional","affiliation":[{"name":"Computational Biology Center, IBM Thomas J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, New York 10594, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeffrey K.","family":"Weber","sequence":"additional","affiliation":[{"name":"Computational Biology Center, IBM Thomas J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, New York 10594, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wendy D.","family":"Cornell","sequence":"additional","affiliation":[{"name":"Computational Biology Center, IBM Thomas J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, New York 10594, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,2,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aat0805"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200800411"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2011.07.074"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-0917-9"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1039\/D0CS00098A"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340110409"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ja00092a006"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.isci.2021.102269"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.9b00520"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s41551-021-00689-x"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0287-6"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00572"},{"key":"ref13\/cit13","author":"Jin W.","year":"2019","journal-title":"arXiv:1802.04364"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s41587-019-0224-x"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04175J"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00599"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00751"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1109\/TNNLS.2020.2979670"},{"key":"ref20\/cit20","unstructured":"Bjerrum, E. SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules; Soborg, Denmark, 2017."},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbaa092"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0393-0"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00839"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/aba947"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00601"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.6b00367"},{"key":"ref27\/cit27","volume-title":"Advances in Neural Information Processing Systems","author":"Duvenaud D.","year":"2015"},{"key":"ref28\/cit28","volume-title":"32nd Conference on Neural Information Processing Systems (NeurIPS 2018)","author":"Ma T.","year":"2018"},{"key":"ref29\/cit29","volume-title":"32nd Conference on Neural Information Processing Systems (NeurIPS 2018)","author":"Liu Q.","year":"2018"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.9b00500"},{"key":"ref31\/cit31","series-title":"Lecture Notes in Computer Science","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1007\/978-3-030-01418-6_41","volume-title":"International Conference on Artificial Neural Networks","volume":"11139","author":"Simonovsky M.","year":"2018"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00712"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0220113"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00927"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1007\/978-3-319-93417-4_38","volume-title":"The Semantic Web","author":"Schlichtkrull M.","year":"2018"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.5281\/ZENODO.4960227"},{"key":"ref37\/cit37","volume-title":"Bioassay Record for AID 485358"},{"key":"ref38\/cit38","unstructured":"Landrum, G. RDKit: Open-Source Cheminformatics Software, 2021; http:\/\/www.rdkit.org\/."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00166"},{"key":"ref40\/cit40","author":"Abadi M.","year":"2016","journal-title":"arxiv: 1603.04467v2"},{"key":"ref41\/cit41","volume-title":"Adam: A Method for Stochastic Optimization","author":"Kingma D. P.","year":"2014"},{"key":"ref42\/cit42","author":"Higgins I.","year":"2017","journal-title":"Beta-VAE: Learning Basic Visual Concepts with a Constrained Variational Framework"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1243"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref46\/cit46","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01545","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01545","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T20:08:44Z","timestamp":1682539724000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c01545"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,2,7]]},"references-count":46,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2022,2,28]]}},"alternative-id":["10.1021\/acs.jcim.1c01545"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c01545","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,2,7]]}}}