{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T03:35:47Z","timestamp":1788838547640,"version":"build-2803163510"},"reference-count":80,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2023,2,3]],"date-time":"2023-02-03T00:00:00Z","timestamp":1675382400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,2,3]],"date-time":"2023-02-03T00:00:00Z","timestamp":1675382400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,2,3]],"date-time":"2023-02-03T00:00:00Z","timestamp":1675382400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22105185"],"award-info":[{"award-number":["22105185"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Sichuan International Science and technology innovation cooperation project","award":["2021YFH0140"],"award-info":[{"award-number":["2021YFH0140"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,2,27]]},"DOI":"10.1021\/acs.jcim.2c01538","type":"journal-article","created":{"date-parts":[[2023,2,3]],"date-time":"2023-02-03T08:28:51Z","timestamp":1675412931000},"page":"1143-1156","source":"Crossref","is-referenced-by-count":29,"title":["General Graph Neural Network-Based Model To Accurately Predict Cocrystal Density and Insight from Data Quality and Feature Representation"],"prefix":"10.1021","volume":"63","author":[{"given":"Jiali","family":"Guo","sequence":"first","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu610064, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ming","family":"Sun","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu610064, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xueyan","family":"Zhao","sequence":"additional","affiliation":[{"name":"Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang621900, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chaojie","family":"Shi","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu610064, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haoming","family":"Su","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu610064, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanzhi","family":"Guo","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu610064, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5519-4258","authenticated-orcid":true,"given":"Xuemei","family":"Pu","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu610064, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,2,3]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/cg3002948"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.6b00200"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s41061-016-0081-8"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.7b01669"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1039\/C8TC02444H"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/cg801039j"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.9b01026"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201702084"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201902328"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp24030k"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2017.03.003"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP07167A"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.0c00830"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/D1CE00825K"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.scib.2020.07.034"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.1c01090"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202009467"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/jp960669l"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-17263-9"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.3390\/polym13111898"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/nano.202100006"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP00439A"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s41587-019-0224-x"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00656"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1208\/s12249-020-01747-4"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1039\/C4CE02403F"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1039\/C4CE01912A"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.3390\/app11031323"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-26226-7"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.7b00966"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ci020280x"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01197"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.6026\/97320630007388"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01393"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.9b01294"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1039\/C5CE00992H"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA10241E"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.0c00182"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2020.05.014"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0024-5"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0391-2"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.5b01663"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1039\/D0CC02730H"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbab112"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/nature14539"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2019.00809"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1038\/nature25978"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2018-0358"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00672"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c01830"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.01.021"},{"key":"ref52\/cit52","unstructured":"Frasca, F.; Bevilacqua, B.; Bronstein, M. M.; Maron, H., Understanding and extending subgraph gnns by rethinking their symmetries.\n                      arXiv preprint arXiv:2206.11140\n                      2022."},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.1c00035"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1109\/TNNLS.2020.2978386"},{"key":"ref55\/cit55","first-page":"807","volume-title":"27th International Conference on Machine Learning","author":"Nair V.","year":"2010"},{"key":"ref56\/cit56","unstructured":"Li, Y.; Tarlow, D.; Brockschmidt, M.; Zemel, R.Gated graph sequence neural networks.\n                      arXiv\n                      2015 1511.05493. https:\/\/arxiv.org\/abs\/1511.05493."},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1039\/D1SC05180F"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c00867"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1109\/JPROC.2015.2494218"},{"key":"ref60\/cit60","unstructured":"Kingma, D. P.; Ba, J.Adam: A method for stochastic optimization.\n                      arXiv\n                      2014 1412.6980. https:\/\/arxiv.org\/abs\/1412.6980."},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1186\/s40537-019-0197-0"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.11591\/ijeecs.v10.i3.pp1234-1243"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1109\/MC.2015.62"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/ja210284s"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1145\/3343440"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1007\/s13748-016-0094-0"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00237"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.0c00767"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00698"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.5599\/admet.766"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.3389\/fenvs.2015.00080"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1016\/j.inffus.2019.12.012"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00825"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0130140"},{"key":"ref77\/cit77","unstructured":"Baldassarre, F.; Azizpour, H.Explainability techniques for graph convolutional networks.\n                      arXiv\n                      2019 1905.13686. https:\/\/arxiv.org\/abs\/1905.13686."},{"key":"ref78\/cit78","volume-title":"31st Annual Conference on Neural Information Processing Systems (NIPS), Long Beach, CA, Dec 04\u201309, 2017","volume":"30","author":"Lundberg S. M.","year":"2017"},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"10764","DOI":"10.1109\/CVPR.2019.01103","volume-title":"32nd IEEE\/CVF Conference on Computer Vision and Pattern Recognition (CVPR), Long Beach, CA, Jun 16\u201320, 2019","author":"Pope P. E.","year":"2019"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01263"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01538","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01538","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T18:32:51Z","timestamp":1682447571000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c01538"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,2,3]]},"references-count":80,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2023,2,27]]}},"alternative-id":["10.1021\/acs.jcim.2c01538"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c01538","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,2,3]]}}}