{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,31]],"date-time":"2026-10-31T01:16:39Z","timestamp":1793409399369,"version":"4.5.0"},"reference-count":60,"publisher":"Institute of Electrical and Electronics Engineers (IEEE)","issue":"8","license":[{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/ieeexplore.ieee.org\/Xplorehelp\/downloads\/license-information\/IEEE.html"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62322112"],"award-info":[{"award-number":["62322112"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IEEE Trans. Neural Netw. Learning Syst."],"published-print":{"date-parts":[[2025,8]]},"DOI":"10.1109\/tnnls.2024.3506619","type":"journal-article","created":{"date-parts":[[2024,12,18]],"date-time":"2024-12-18T14:38:13Z","timestamp":1734532693000},"page":"14022-14036","source":"Crossref","is-referenced-by-count":5,"title":["Multiview Deep Learning-Based Molecule Design and Structural Optimization Accelerates Inhibitor Discover"],"prefix":"10.1109","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3971-8250","authenticated-orcid":false,"given":"Chao","family":"Pang","sequence":"first","affiliation":[{"name":"School of Software and the Joint SDU-NTU Centre for Artificial Intelligence Research (C-FAIR), Shandong University, Jinan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Software and the Joint SDU-NTU Centre for Artificial Intelligence Research (C-FAIR), Shandong University, Jinan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yi","family":"Jiang","sequence":"additional","affiliation":[{"name":"School of Software and the Joint SDU-NTU Centre for Artificial Intelligence Research (C-FAIR), Shandong University, Jinan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-8393-1387","authenticated-orcid":false,"given":"Ruheng","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Software and the Joint SDU-NTU Centre for Artificial Intelligence Research (C-FAIR), Shandong University, Jinan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaojun","family":"Yao","sequence":"additional","affiliation":[{"name":"Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Science, Macao Polytechnic University, Macau, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6406-1142","authenticated-orcid":false,"given":"Quan","family":"Zou","sequence":"additional","affiliation":[{"name":"Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1081-7658","authenticated-orcid":false,"given":"Xiangxiang","family":"Zeng","sequence":"additional","affiliation":[{"name":"College of Computer Science and Electronic Engineering, Hunan University, Changsha, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5922-0364","authenticated-orcid":false,"given":"Ran","family":"Su","sequence":"additional","affiliation":[{"name":"College of Intelligence and Computing, Tianjin University, Tianjin, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1444-190X","authenticated-orcid":false,"given":"Leyi","family":"Wei","sequence":"additional","affiliation":[{"name":"Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Science, Macao Polytechnic University, Macau, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"263","reference":[{"issue":"10","key":"ref1","doi-asserted-by":"crossref","first-page":"801","DOI":"10.1016\/j.tips.2019.07.013","article-title":"Advancing drug discovery via artificial intelligence","volume":"40","author":"Chan","year":"2019","journal-title":"Trends Pharmacological Sci."},{"issue":"22","key":"ref2","first-page":"9","article-title":"The cost of new drug discovery and development","volume":"4","author":"Dickson","year":"2004","journal-title":"Discovery Med."},{"issue":"7673","key":"ref3","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1038\/549445a","article-title":"The drug-maker\u2019s guide to the galaxy","volume":"549","author":"Mullard","year":"2017","journal-title":"Nature"},{"issue":"6604","key":"ref4","first-page":"6","article-title":"High-throughput screening for drug discovery","volume":"384","author":"Broach","year":"1996","journal-title":"Nature"},{"issue":"11","key":"ref5","doi-asserted-by":"crossref","first-page":"444","DOI":"10.1016\/j.drudis.2010.03.013","article-title":"Pharmacophore modeling and applications in drug discovery: Challenges and recent advances","volume":"15","author":"Yang","year":"2010","journal-title":"Drug Discovery Today"},{"issue":"5","key":"ref6","doi-asserted-by":"crossref","first-page":"494","DOI":"10.1016\/j.cbpa.2007.08.033","article-title":"Virtual screening strategies in drug discovery","volume":"11","author":"McInnes","year":"2007","journal-title":"Current opinion Chem. Biol."},{"key":"ref7","doi-asserted-by":"publisher","DOI":"10.1109\/LSP.2020.3020227"},{"key":"ref8","doi-asserted-by":"publisher","DOI":"10.1016\/j.knosys.2024.111898"},{"key":"ref9","doi-asserted-by":"publisher","DOI":"10.1016\/j.sigpro.2023.109151"},{"key":"ref10","doi-asserted-by":"publisher","DOI":"10.48550\/ARXIV.1706.03762"},{"key":"ref11","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref12","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00572"},{"key":"ref13","article-title":"In silico generation of novel, drug-like chemical matter using the LSTM neural network","author":"Ertl","year":"2017","journal-title":"arXiv:1712.07449"},{"key":"ref14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00943"},{"key":"ref15","first-page":"3994","article-title":"Syntax-directed variational autoencoder for structured data","volume-title":"Proc. Int. Conf. Learn. Represent.","author":"Dai"},{"key":"ref16","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00460-5"},{"key":"ref17","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0287-6"},{"key":"ref18","first-page":"2323","article-title":"Junction tree variational autoencoder for molecular graph generation","volume-title":"Proc. Int. Conf. Mach. Learn.","author":"Jin"},{"key":"ref19","article-title":"GraphNVP: An invertible flow model for generating molecular graphs","author":"Madhawa","year":"2019","journal-title":"arXiv:1905.11600"},{"key":"ref20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00696"},{"key":"ref21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00706"},{"key":"ref22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01120"},{"key":"ref23","doi-asserted-by":"publisher","DOI":"10.1109\/TNNLS.2022.3147790"},{"key":"ref24","doi-asserted-by":"publisher","DOI":"10.1109\/TCYB.2020.3010960"},{"key":"ref25","doi-asserted-by":"publisher","DOI":"10.1109\/TNNLS.2022.3183970"},{"key":"ref26","doi-asserted-by":"publisher","DOI":"10.1016\/j.knosys.2024.111821"},{"key":"ref27","article-title":"Pre-training molecular graph representation with 3D geometry","author":"Liu","year":"2021","journal-title":"arXiv:2110.07728"},{"key":"ref28","first-page":"74","article-title":"A practical overview of quantitative structure-activity relationship","volume":"8","author":"Nantasenamat","year":"2009","journal-title":"EXCLI J."},{"key":"ref29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00177"},{"key":"ref30","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-59745-177-2_19"},{"key":"ref31","doi-asserted-by":"publisher","DOI":"10.2174\/157340911795677602"},{"key":"ref32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref33","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb4489"},{"key":"ref34","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref35","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref36","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkm276"},{"key":"ref37","doi-asserted-by":"publisher","DOI":"10.1145\/3394486.3403104"},{"key":"ref38","first-page":"1","article-title":"Spherical message passing for 3D graph networks","volume-title":"Proc. Int. Conf. Learn. Represent.","author":"Liu"},{"key":"ref39","first-page":"1","article-title":"NICE: Non-linear independent components estimation","volume-title":"Proc. Int. Conf. Learn. Represent.","author":"Dinh"},{"key":"ref40","article-title":"Density estimation using real NVP","author":"Dinh","year":"2016","journal-title":"arXiv:1605.08803"},{"key":"ref41","article-title":"ForceNet: A graph neural network for large-scale quantum calculations","author":"Hu","year":"2021","journal-title":"arXiv:2103.01436"},{"key":"ref42","first-page":"10758","article-title":"Directional message passing for molecular graphs","volume-title":"Proc. Int. Conf. Learn. Represent.","author":"Klicpera"},{"key":"ref43","doi-asserted-by":"publisher","DOI":"10.1038\/sdata.2014.22"},{"key":"ref44","doi-asserted-by":"publisher","DOI":"10.1021\/ci300415d"},{"key":"ref45","first-page":"7806","article-title":"Constrained graph variational autoencoders for molecule design","volume-title":"Proc. Adv. Neural Inf. Process. Syst.","volume":"31","author":"Liu"},{"key":"ref46","first-page":"6412","article-title":"Graph convolutional policy network for goal-directed molecular graph generation","volume-title":"Proc. Adv. Neural Inf. Process. Syst.","volume":"31","author":"You"},{"key":"ref47","first-page":"3733","article-title":"GraphAF: A flow-based autoregressive model for molecular graph generation","volume-title":"Proc. Int. Conf. Learn. Represent.","author":"Shi"},{"key":"ref48","doi-asserted-by":"publisher","DOI":"10.1021\/jm401411z"},{"key":"ref49","doi-asserted-by":"publisher","DOI":"10.1021\/ci010132r"},{"key":"ref50","volume-title":"RDKit: Open-Source Cheminformatics","year":"2006"},{"key":"ref51","doi-asserted-by":"publisher","DOI":"10.1021\/c160017a018"},{"issue":"11","key":"ref52","first-page":"1","article-title":"Visualizing data using t-SNE","volume":"9","author":"Van der Maaten","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref53","first-page":"1945","article-title":"Grammar variational autoencoder","volume-title":"Proc. Int. Conf. Mach. Learn.","author":"Kusner"},{"key":"ref54","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1243"},{"key":"ref55","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref56","doi-asserted-by":"publisher","DOI":"10.5958\/0974-4150.2021.00014.6"},{"key":"ref57","doi-asserted-by":"publisher","DOI":"10.1021\/ci990307l"},{"key":"ref58","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10306"},{"key":"ref59","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab255"},{"key":"ref60","doi-asserted-by":"publisher","DOI":"10.1038\/s41401-022-00929-z"}],"container-title":["IEEE Transactions on Neural Networks and Learning Systems"],"original-title":[],"link":[{"URL":"http:\/\/xplorestaging.ieee.org\/ielx8\/5962385\/11114436\/10806626.pdf?arnumber=10806626","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,8,6]],"date-time":"2025-08-06T18:00:49Z","timestamp":1754503249000},"score":1,"resource":{"primary":{"URL":"https:\/\/ieeexplore.ieee.org\/document\/10806626\/"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,8]]},"references-count":60,"journal-issue":{"issue":"8"},"URL":"https:\/\/doi.org\/10.1109\/tnnls.2024.3506619","relation":{},"ISSN":["2162-237X","2162-2388"],"issn-type":[{"value":"2162-237X","type":"print"},{"value":"2162-2388","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,8]]}}}