{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,15]],"date-time":"2026-06-15T15:42:26Z","timestamp":1781538146883,"version":"3.54.5"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T00:00:00Z","timestamp":1767916800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T00:00:00Z","timestamp":1767916800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T00:00:00Z","timestamp":1767916800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000002","name":"National Institutes for Health","doi-asserted-by":"crossref","award":["1R35GM134864"],"award-info":[{"award-number":["1R35GM134864"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,1,26]]},"DOI":"10.1021\/acs.jcim.5c03052","type":"journal-article","created":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T18:30:18Z","timestamp":1767983418000},"page":"1003-1012","source":"Crossref","is-referenced-by-count":2,"title":["Multimodal Bond Reconstruction toward Generative Molecular Design"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7768-2802","authenticated-orcid":true,"given":"Jian","family":"Wang","sequence":"first","affiliation":[{"name":"Department of Neurology and Neuroscience","place":["Charlottesville, United States"]},{"name":"University of Virginia, School of Medicine","place":["Charlottesville, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8225-4025","authenticated-orcid":true,"given":"Nikolay V.","family":"Dokholyan","sequence":"additional","affiliation":[{"name":"Department of Neurology and Neuroscience","place":["Charlottesville, United States"]},{"name":"University of Virginia, School of Medicine","place":["Charlottesville, United States"]},{"name":"Department of Biomedical Engineering","place":["Charlottesville, United States"]},{"name":"University of Virginia, School of Medicine","place":["Charlottesville, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,1,9]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1145\/3422622"},{"key":"ref2\/cit2","first-page":"6840","volume":"33","author":"Ho J.","year":"2020","journal-title":"Adv. Neural Inf. Process. Syst."},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2022.105403"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.patter.2022.100588"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2209.14734"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0287-6"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00943"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1905.13372"},{"key":"ref10\/cit10","first-page":"2323","volume-title":"Proceedings of the 35th International Conference on Machine Learning","author":"Jin W.","year":"2018"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1007\/978-3-030-01418-6_41","volume-title":"Artificial Neural Networks and Machine Learning \u2013 ICANN 2018","volume":"11139","author":"Simonovsky M.","year":"2018"},{"key":"ref12\/cit12","unstructured":"Liu, Q.; Allamanis, M.; Brockschmidt, M.; Gaunt, A. Constrained graph variational autoencoders for molecule design.\n                      Adv. Neural Inf. Process. Syst.\n                      2018, 31."},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0397-9"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.7b00346"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1805.11973"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1905.11600"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1145\/3394486.3403104"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2403.07902"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-46569-1"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-024-00737-x"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1039\/D4SC05894A"},{"key":"ref22\/cit22","first-page":"9323","volume-title":"International conference on machine learning","author":"Satorras V. G.","year":"2021"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1243"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2004.11.007"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2008.03.013"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-0278(98)00072-8"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ci300478y"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00905"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c02256"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01531"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.crchbi.2022.100035"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ci9603487"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ci00009a001"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ci049915d"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-26"},{"key":"ref36\/cit36","unstructured":"RDKit: Open-source cheminformatics\n                      . https:\/\/www.rdkit.org."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/bkcs.10334"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201900458"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1908.01000"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2020.11.009"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.aiopen.2021.01.001"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-022-01288-4"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/sdata.2014.22"},{"key":"ref44\/cit44","volume-title":"Neural Networks: A Comprehensive Foundation","author":"Haykin S.","year":"1994"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1702.03118"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1704.01212"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1912.01703"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1711.05101"},{"key":"ref49\/cit49","unstructured":"Biewald, L.\n                      Experiment Tracking with Weights and Biases\n                      . (2020)."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c03052","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c03052","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,26]],"date-time":"2026-01-26T09:11:37Z","timestamp":1769418697000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c03052"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,1,9]]},"references-count":49,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2026,1,26]]}},"alternative-id":["10.1021\/acs.jcim.5c03052"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c03052","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,1,9]]}}}