{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,6]],"date-time":"2025-08-06T13:26:53Z","timestamp":1754486813356,"version":"3.37.3"},"reference-count":78,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2023,3,10]],"date-time":"2023-03-10T00:00:00Z","timestamp":1678406400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,3,10]],"date-time":"2023-03-10T00:00:00Z","timestamp":1678406400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,3,10]],"date-time":"2023-03-10T00:00:00Z","timestamp":1678406400000},"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":["No.52250005"],"award-info":[{"award-number":["No.52250005"]}],"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":[[2023,3,27]]},"DOI":"10.1021\/acs.jcim.3c00077","type":"journal-article","created":{"date-parts":[[2023,3,10]],"date-time":"2023-03-10T17:38:19Z","timestamp":1678469899000},"page":"1756-1765","source":"Crossref","is-referenced-by-count":4,"title":["AisNet: A Universal Interatomic Potential Neural Network with Encoded Local Environment Features"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5472-6219","authenticated-orcid":true,"given":"Zheyu","family":"Hu","sequence":"first","affiliation":[{"name":"Faculty of Electrical Engineering and Computer Science, Ningbo University, Ningbo 315211, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yaolin","family":"Guo","sequence":"additional","affiliation":[{"name":"Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhen","family":"Liu","sequence":"additional","affiliation":[{"name":"Material Science and Chemical Engineering, Harbin Engineering University, Harbin, Heilongjiang 150006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Diwei","family":"Shi","sequence":"additional","affiliation":[{"name":"School of Naval Architecture and Maritime, Zhejiang Ocean University, Zhoushan, Zhejiang 316022, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yifan","family":"Li","sequence":"additional","affiliation":[{"name":"Material Science and Chemical Engineering, Harbin Engineering University, Harbin, Heilongjiang 150006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yu","family":"Hu","sequence":"additional","affiliation":[{"name":"Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Moran","family":"Bu","sequence":"additional","affiliation":[{"name":"Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kan","family":"Luo","sequence":"additional","affiliation":[{"name":"Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jian","family":"He","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Oncogenes and Related Genes, Center for Single-Cell Omics, School of Public Health, Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chong","family":"Wang","sequence":"additional","affiliation":[{"name":"Faculty of Electrical Engineering and Computer Science, Ningbo University, Ningbo 315211, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6707-3915","authenticated-orcid":true,"given":"Shiyu","family":"Du","sequence":"additional","affiliation":[{"name":"Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China"},{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao, 266580, China"},{"name":"School of Computer Science, China University of Petroleum (East China), Qingdao, 266580, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2023,3,10]]},"reference":[{"volume-title":"Understanding Molecular Simulations: From Algorithms to Applications","year":"2002","author":"Frenkel D.","key":"ref1\/cit1"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9781139033398","volume-title":"Introduction to Computational Materials Science: Fundamentals to Applications","author":"LeSar R.","year":"2013"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1924.0082"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/0920-2307(93)90001-U"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.29.6443"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01506"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00615"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2021.116980"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.51.1888"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.104.136403"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00373"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.87.184115"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/j100159a031"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(97)00448-X"},{"key":"ref16\/cit16","first-page":"006","volume":"25","author":"Thompson A.","year":"2013","journal-title":"Bull. Am. Phys. Soc."},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1137\/15M1054183"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1063\/1.5017641"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-019-0221-0"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC05720A"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1063\/1.3553717"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24890"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.146401"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2015.11.047"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.96.014112"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-18282-2"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2018.03.016"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c03058"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.3389\/fmats.2021.627864"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.35848\/1347-4065\/ab7a46"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2020.157486"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2018.11.079"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.pbiomolbio.2007.07.019"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201902765"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.aiopen.2021.01.001"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.23915\/distill.00032"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.23915\/distill.00033"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1109\/TNN.2008.2005605"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","unstructured":"Qiang, X.; Cheng, G.; Wang, Z. An overview of some classical Growing Neural Networks and new developments. In2nd International Conference on Education Technology and Computer, 2010; pp V3-351\u2013V3-355.","DOI":"10.1109\/ICETC.2010.5529527"},{"key":"ref40\/cit40","first-page":"1263","volume-title":"Proceedings of the 34th International Conference on Machine Learning","author":"Gilmer J.","year":"2017"},{"key":"ref41\/cit41","unstructured":"Gilmer, J.; Schoenholz, S. S.; Riley, P. F.; Vinyals, O.; Dahl, G. E. InMachine Learning Meets Quantum Physics; Sch\u00fctt, K. T., Chmiela, S., von Lilienfeld, O. A., Tkatchenko, A., Tsuda, K., M\u00fcller, K.R., Eds. Lecture Notes in Physics; Springer International Publishing: Cham, 2020; pp 199\u2013214."},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00181"},{"key":"ref43\/cit43","unstructured":"Klicpera, J.; Gro\u00df, J.; G\u00fcnnemann, S. Directional Message Passing for Molecular Graphs.arXiv Preprint, 2020. https:\/\/arxiv.org\/abs\/2003.03123."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms13890"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.5019779"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00908"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","unstructured":"Arnaud, m.; Elbattah, M.; Gignon, M.; Dequen, G. NLP-Based Prediction of Medical Specialties at Hospital Admission Using Triage Notes. InIEEE 9th International Conference on Healthcare Informatics (ICHI), 2021; pp 548\u2013553.","DOI":"10.1109\/ICHI52183.2021.00103"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1613\/jair.1.11259"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1603015"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-06169-2"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2019.02.007"},{"key":"ref52\/cit52","unstructured":"Sch\u00fctt, K.; Kindermans, P.J.; Sauceda Felix, H. E.; Chmiela, S.; Tkatchenko, A.; M\u00fcller, K.R. SchNet: A continuous-filter convolutional neural network for modeling quantum interactions. InAdvances in Neural Information Processing Systems 30 (NIPS 2017), 2017."},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-27504-0"},{"key":"ref54\/cit54","unstructured":"Cian, L.; Lancioni, G.; Zhang, L.; Ianese, M.; Novelli, N.; Serra, G.; Maresca, F. Atomistic Graph Neural Networks for Metals: Application to Bcc Iron.arXiv Preprint, 2021. http:\/\/arxiv.org\/abs\/2109.14012."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.26599\/BDMA.2018.9020029"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","unstructured":"Wang, D.; Cui, P.; Zhu, W. Structural Deep Network Embedding.Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, 2016; pp 1225\u20131234.","DOI":"10.1145\/2939672.2939753"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","unstructured":"Tang, J.; Qu, M.; Wang, M.; Zhang, M.; Yan, J.; Mei, Q. LINE: Large-scale Information Network Embedding. InProceedings of the 24th International Conference on World Wide Web, 2015; pp 1067\u20131077.","DOI":"10.1145\/2736277.2741093"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","unstructured":"Perozzi, B.; Al-Rfou, R.; Skiena, S. DeepWalk: Online Learning of Social Representations. InProceedings of the 20th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, 2014; pp 701\u2013710.","DOI":"10.1145\/2623330.2623732"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1017\/S1351324916000334"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01573"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1162\/neco.2006.18.7.1527"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1038\/323533a0"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.neucom.2015.08.104"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-815739-8.00011-0"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","unstructured":"Schroff, F.; Kalenichenko, D.; Philbin, J. FaceNet: A Unified Embedding for Face Recognition and Clustering. InIEEE Conference on Computer Vision and Pattern Recognition (CVPR), 2015; pp 815\u2013823.","DOI":"10.1109\/CVPR.2015.7298682"},{"key":"ref66\/cit66","unstructured":"Targ, S.; Almeida, D.; Lyman, K. Resnet in Resnet: Generalizing Residual Architectures.arXiv Preprint, 2016. https:\/\/arxiv.org\/abs\/1603.08029."},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.2355\/isijinternational.39.966"},{"key":"ref68\/cit68","first-page":"2579","volume":"9","author":"van der Maaten L.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-020-00367-7"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.98.094104"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.80.891"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2020.107624"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1088\/1674-1056\/abf134"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2020.107206"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1016\/j.jnucmat.2015.11.060"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1016\/j.pnucene.2019.03.045"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00077","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00077","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,10,16]],"date-time":"2024-10-16T04:34:56Z","timestamp":1729053296000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c00077"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,3,10]]},"references-count":78,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2023,3,27]]}},"alternative-id":["10.1021\/acs.jcim.3c00077"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c00077","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2023,3,10]]}}}