{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T08:17:44Z","timestamp":1781770664256,"version":"3.54.5"},"reference-count":59,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2020,5,11]],"date-time":"2020-05-11T00:00:00Z","timestamp":1589155200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,5,11]],"date-time":"2020-05-11T00:00:00Z","timestamp":1589155200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,5,11]],"date-time":"2020-05-11T00:00:00Z","timestamp":1589155200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002855","name":"Ministry of Science and Technology of the People's Republic of China","doi-asserted-by":"publisher","award":["2019YFC1708900"],"award-info":[{"award-number":["2019YFC1708900"]}],"id":[{"id":"10.13039\/501100002855","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002855","name":"Ministry of Science and Technology of the People's Republic of China","doi-asserted-by":"publisher","award":["2019ZX09204-001"],"award-info":[{"award-number":["2019ZX09204-001"]}],"id":[{"id":"10.13039\/501100002855","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004826","name":"Natural Science Foundation of Beijing Municipality","doi-asserted-by":"publisher","award":["7172118"],"award-info":[{"award-number":["7172118"]}],"id":[{"id":"10.13039\/501100004826","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004826","name":"Natural Science Foundation of Beijing Municipality","doi-asserted-by":"publisher","award":["7202088"],"award-info":[{"award-number":["7202088"]}],"id":[{"id":"10.13039\/501100004826","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21772005"],"award-info":[{"award-number":["21772005"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["81673279"],"award-info":[{"award-number":["81673279"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["81872730"],"award-info":[{"award-number":["81872730"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,6,22]]},"DOI":"10.1021\/acs.jcim.0c00005","type":"journal-article","created":{"date-parts":[[2020,5,11]],"date-time":"2020-05-11T17:37:39Z","timestamp":1589218659000},"page":"2754-2765","source":"Crossref","is-referenced-by-count":18,"title":["TF3P: Three-Dimensional Force Fields Fingerprint Learned by Deep Capsular Network"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7239-8482","authenticated-orcid":true,"given":"Yanxing","family":"Wang","sequence":"first","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0635-3814","authenticated-orcid":true,"given":"Jianxing","family":"Hu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junyong","family":"Lai","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4174-8600","authenticated-orcid":true,"given":"Yibo","family":"Li","sequence":"additional","affiliation":[{"name":"Academy for Advanced Interdisciplinary Studies, Peking University, Beijing, 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongwei","family":"Jin","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lihe","family":"Zhang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Liang-Ren","family":"Zhang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8993-4015","authenticated-orcid":true,"given":"Zhen-ming","family":"Liu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,5,11]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/jm060167o"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/cr950202r"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","DOI":"10.1002\/9783527613106","volume-title":"Handbook of Molecular Descriptors","volume":"11","author":"Todeschini R.","year":"2000"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1007\/978-3-030-11479-4_8","volume-title":"Handbook of Deep Learning Applications","author":"Jiang P.","year":"2019"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b00855"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ci010132r"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ci00046a002"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ci00054a008"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ci050413p"},{"key":"ref11\/cit11","author":"Huo H.","year":"2017","journal-title":"arXiv:1704.06439"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms13890"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1063\/1.5011181"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1063\/1.5019779"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b00959"},{"key":"ref16\/cit16","unstructured":"Duvenaud, D. K.; Maclaurin, D.; Iparraguirre, J.; Bombarell, R.; Hirzel, T.; Aspuru-Guzik, A.; Adams, R. P. Convolutional Networks on Graphs for Learning Molecular Fingerprints. In  Advances in Neural Information Processing Systems, 2015; pp 2224\u20132232."},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9938-8"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3390\/molecules200712841"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-27"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20681"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00696"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1038\/nbt1284"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/jm0603365"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ci400139j"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1186\/1752-153X-1-12"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23690"},{"key":"ref27\/cit27","author":"Wallach I.","year":"2015","journal-title":"arXiv:1510.02855"},{"key":"ref28\/cit28","author":"Gomes J.","year":"2017","journal-title":"arXiv:1703.10603"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00650"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00740"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00706"},{"key":"ref32\/cit32","author":"Golkov V.","year":"2017","journal-title":"arXiv:1704.04039"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04175J"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","unstructured":"Hinton, G. E.; Krizhevsky, A.; Wang, S. D. Transforming Auto-Encoders. In  Artificial Neural Networks and Machine Learning \u2013 ICANN 2011; Honkela, T., Duch, W., Girolami, M., Kaski, S., Eds. Heidelberg: Berlin, Heidelberg, 2011; pp 44\u201351.","DOI":"10.1007\/978-3-642-21735-7_6"},{"key":"ref35\/cit35","unstructured":"Sabour, S.; Frosst, N.; Hinton, G. E. Dynamic Routing between Capsules. In  Advances in Neural Information Processing Systems, 2017; pp 3856\u20133866."},{"key":"ref36\/cit36","unstructured":"Sabour, S.; Frosst, N.; Hinton, G. Matrix Capsules with EM Routing. In  International Conference on Learning Representations, 2018; pp 1\u201315."},{"key":"ref37\/cit37","unstructured":"Lenssen, J. E.; Fey, M.; Libuschewski, P. Group Equivariant Capsule Networks. In  Advances in Neural Information Processing Systems, 2018; pp 8844\u20138853."},{"key":"ref38\/cit38","author":"Venkatraman S.","year":"2019","journal-title":"arXiv:1908.01300"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ja00226a005"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jm00050a010"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:6<553::AID-JCC3>3.3.CO;2-H"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<616::AID-JCC5>3.0.CO;2-X"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<520::AID-JCC2>3.0.CO;2-W"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-014-0037-3"},{"key":"ref46\/cit46","unstructured":"Paszke, A.; Gross, S.; Massa, F.; Lerer, A.; Bradbury, J.; Chanan, G.; Killeen, T.; Lin, Z.; Gimelshein, N.; Antiga, L. Pytorch: An Imperative Style, High-Performance Deep Learning Library. In  Advances in Neural Information Processing Systems, 2019; pp 8024\u20138035."},{"key":"ref47\/cit47","author":"Kingma D. P.","year":"2014","journal-title":"arXiv:1412.6980"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00559"},{"key":"ref49\/cit49","unstructured":"Landrum, G. RDKit: Open-Source Cheminformatics. https:\/\/www.rdkit.org\/ (accessed May 2020)."},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201800082"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv352"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkw1074"},{"key":"ref53\/cit53","unstructured":"Schr\u00f6dinger\nSuites 2018-1; Schr\u00f6dinger, LLC, New York, 2018."},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00491"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ci100031x"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytochem.2020.112260"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ci900349y"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/ci300030u"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ci500232g"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00005","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T06:48:03Z","timestamp":1682578083000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00005"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,5,11]]},"references-count":59,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2020,6,22]]}},"alternative-id":["10.1021\/acs.jcim.0c00005"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00005","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,5,11]]}}}