{"id":"https://openalex.org/W4411420215","doi":"https://doi.org/10.1021/acs.jcim.5c00602","title":"ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction","display_name":"ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction","publication_year":2025,"publication_date":"2025-06-18","ids":{"openalex":"https://openalex.org/W4411420215","doi":"https://doi.org/10.1021/acs.jcim.5c00602","pmid":"https://pubmed.ncbi.nlm.nih.gov/40530778"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00602","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00602","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100287262","display_name":"Qiaolin Gou","orcid":null},"institutions":[{"id":"https://openalex.org/I4210093057","display_name":"Faculty (United Kingdom)","ror":"https://ror.org/00qpxe165","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210093057"]},{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["GB","MO"],"is_corresponding":false,"raw_author_name":"Qiaolin Gou","raw_affiliation_strings":["Faculty of Applied Science","Macao Polytechnic University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Applied Science","institution_ids":["https://openalex.org/I4210093057"]},{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071282695","display_name":"Qun Su","orcid":"https://orcid.org/0009-0001-1297-6663"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Qun Su","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101848725","display_name":"Jike Wang","orcid":"https://orcid.org/0000-0002-8118-8572"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Jike Wang","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":"https://orcid.org/0000-0002-8118-8572","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100323520","display_name":"Hui Zhang","orcid":"https://orcid.org/0000-0003-0547-5286"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Hui Zhang","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011434518","display_name":"Huiyong Sun","orcid":"https://orcid.org/0000-0002-7107-7481"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huiyong Sun","raw_affiliation_strings":["China Pharmaceutical University","Department of Medicinal Chemistry"],"raw_orcid":"https://orcid.org/0000-0002-7107-7481","affiliations":[{"raw_affiliation_string":"China Pharmaceutical University","institution_ids":["https://openalex.org/I161716053"]},{"raw_affiliation_string":"Department of Medicinal Chemistry","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101922527","display_name":"Xujun Zhang","orcid":"https://orcid.org/0000-0002-5633-1517"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Xujun Zhang","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Linlong Jiang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Linlong Jiang","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104346083","display_name":"Meijing Fang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Meijing Fang","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100624617","display_name":"Yu Kang","orcid":"https://orcid.org/0000-0002-0999-8802"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Yu Kang","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":"https://orcid.org/0000-0002-0999-8802","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054987508","display_name":"Huanxiang Liu","orcid":"https://orcid.org/0000-0002-9284-3667"},"institutions":[{"id":"https://openalex.org/I4210093057","display_name":"Faculty (United Kingdom)","ror":"https://ror.org/00qpxe165","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210093057"]},{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["GB","MO"],"is_corresponding":true,"raw_author_name":"Huanxiang Liu","raw_affiliation_strings":["Faculty of Applied Science","Macao Polytechnic University"],"raw_orcid":"https://orcid.org/0000-0002-9284-3667","affiliations":[{"raw_affiliation_string":"Faculty of Applied Science","institution_ids":["https://openalex.org/I4210093057"]},{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":"https://orcid.org/0000-0001-7227-2580","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5008663435","display_name":"Chang\u2010Yu Hsieh","orcid":"https://orcid.org/0000-0002-6242-4218"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":true,"raw_author_name":"Chang-Yu Hsieh","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":"https://orcid.org/0000-0002-6242-4218","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":12,"corresponding_author_ids":["https://openalex.org/A5008663435","https://openalex.org/A5028525523","https://openalex.org/A5054987508"],"corresponding_institution_ids":["https://openalex.org/I4210093057","https://openalex.org/I4210160211","https://openalex.org/I49835588","https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":1.3257,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.82870618,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"65","issue":"19","first_page":"10364","last_page":"10374"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6707866787910461},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.5983225107192993},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.504752516746521},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.47338762879371643},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.4704500734806061},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.4532337188720703},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.44216012954711914},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.4397992789745331},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4373045861721039},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.43546634912490845},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.42336001992225647},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.28311392664909363},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17369979619979858},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.15501314401626587},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1520501673221588},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.12411391735076904}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6707866787910461},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.5983225107192993},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.504752516746521},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47338762879371643},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.4704500734806061},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.4532337188720703},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.44216012954711914},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.4397992789745331},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4373045861721039},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.43546634912490845},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.42336001992225647},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.28311392664909363},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17369979619979858},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.15501314401626587},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1520501673221588},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12411391735076904},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00602","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00602","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40530778","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40530778","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2627715752","display_name":null,"funder_award_id":"22373085","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7923530440","display_name":null,"funder_award_id":"2024YFA1307501","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G8046587924","display_name":null,"funder_award_id":"22303081","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1904365287","https://openalex.org/W1976161355","https://openalex.org/W1985588649","https://openalex.org/W2008517160","https://openalex.org/W2013199885","https://openalex.org/W2037535298","https://openalex.org/W2059495497","https://openalex.org/W2077217416","https://openalex.org/W2096864392","https://openalex.org/W2788873578","https://openalex.org/W2907492528","https://openalex.org/W2962711740","https://openalex.org/W2993048782","https://openalex.org/W3033564049","https://openalex.org/W3035581788","https://openalex.org/W3037740742","https://openalex.org/W3080273308","https://openalex.org/W3086801715","https://openalex.org/W3113447514","https://openalex.org/W3122805476","https://openalex.org/W3126138172","https://openalex.org/W3138000221","https://openalex.org/W3146366485","https://openalex.org/W3152893301","https://openalex.org/W3175528587","https://openalex.org/W4205651438","https://openalex.org/W4220686399","https://openalex.org/W4229801112","https://openalex.org/W4283269902","https://openalex.org/W4287556187","https://openalex.org/W4289524160","https://openalex.org/W4290876096","https://openalex.org/W4293785706","https://openalex.org/W4302286488","https://openalex.org/W4312825910","https://openalex.org/W4323647340","https://openalex.org/W4384559060","https://openalex.org/W4384648121","https://openalex.org/W4387617009","https://openalex.org/W4388455891","https://openalex.org/W4390046014","https://openalex.org/W4392578552","https://openalex.org/W4396975465","https://openalex.org/W4403209689","https://openalex.org/W4404426110"],"related_works":["https://openalex.org/W3162204513","https://openalex.org/W2389214306","https://openalex.org/W2371138613","https://openalex.org/W2965083567","https://openalex.org/W2048963458","https://openalex.org/W4235240664","https://openalex.org/W1838576100","https://openalex.org/W43109613","https://openalex.org/W2359952343","https://openalex.org/W2091980802"],"abstract_inverted_index":{"Atomic":[0],"charge":[1,82,134,188,227],"is":[2],"a":[3,71,124,141,217],"fundamental":[4],"quantum":[5,16],"chemical":[6],"property":[7],"essential":[8],"for":[9,39,255],"advancing":[10],"drug":[11],"design":[12],"and":[13,47,93,147,169,242],"discovery.":[14,257],"Although":[15],"mechanics":[17],"(QM)":[18],"methods":[19,49],"offer":[20],"the":[21,32,60,155,165,184,201,207,221,230,239],"highest":[22],"level":[23],"of":[24,34,44,62,66,74,143,158,232],"accuracy,":[25,167],"their":[26,37],"computational":[27,55],"demands":[28],"scale":[29],"quadratically":[30],"with":[31,118,216],"number":[33],"atoms,":[35],"limiting":[36],"practicality":[38],"large-scale":[40],"applications.":[41],"In":[42],"light":[43],"this,":[45],"empirical":[46,175],"semiempirical":[48],"have":[50],"been":[51],"introduced":[52],"to":[53,79,112,132,180],"improve":[54],"efficiency,":[56],"albeit":[57],"often":[58,88],"at":[59],"expense":[61],"accuracy.":[63],"The":[64],"advent":[65],"artificial":[67],"intelligence":[68],"has":[69],"witnessed":[70],"growing":[72],"application":[73],"machine":[75],"learning":[76,245],"(ML)":[77],"techniques":[78],"accelerate":[80],"atomic":[81,115],"predictions.":[83],"However,":[84],"existing":[85],"ML":[86],"models":[87,246],"suffer":[89],"from":[90],"low":[91],"accuracy":[92,190],"limited":[94],"generalization":[95],"capabilities.":[96],"To":[97],"address":[98],"these":[99],"challenges,":[100],"we":[101,224],"introduce":[102],"an":[103],"advanced":[104],"equivariant":[105],"graph":[106,127],"attention":[107,128],"neural":[108],"network":[109],"specifically":[110],"engineered":[111],"model":[113,122,186,202,228],"long-range":[114],"electrostatic":[116,211],"interactions":[117],"high":[119],"precision.":[120],"This":[121],"introduces":[123],"sophisticated":[125],"global":[126],"mechanism,":[129],"enabling":[130],"it":[131,236],"capture":[133],"contributions":[135],"across":[136,196,247],"multiple":[137],"scales.":[138],"By":[139],"utilizing":[140],"combination":[142],"structural":[144],"symmetry-preserving":[145],"transformations":[146],"multiscale":[148],"attention,":[149],"our":[150,226],"approach":[151],"not":[152],"only":[153],"preserves":[154],"inherent":[156],"symmetries":[157],"molecular":[159],"structures":[160],"but":[161],"also":[162],"substantially":[163],"improves":[164,187],"model's":[166],"generalization,":[168],"robustness":[170],"in":[171],"complex":[172],"scenarios.":[173],"Our":[174],"analyses":[176],"demonstrate":[177],"that,":[178],"compared":[179],"leading":[181],"baseline":[182,243],"models,":[183],"proposed":[185],"prediction":[189],"by":[191],"over":[192,220],"40%":[193],"on":[194,206],"average":[195],"various":[197],"charge-calculation":[198],"schemes.":[199],"Remarkably,":[200],"achieves":[203],"superior":[204],"performance":[205],"external":[208],"RESP":[209],"(restrained":[210],"potential)":[212],"test":[213],"data":[214],"sets,":[215],"54.6%":[218],"improvement":[219],"baseline.":[222],"Additionally,":[223],"evaluated":[225],"under":[229],"setting":[231],"virtual":[233],"screening,":[234],"where":[235],"outperforms":[237],"both":[238],"OPLS3":[240],"charges":[241],"deep":[244],"all":[248],"evaluation":[249],"metrics,":[250],"highlighting":[251],"its":[252],"extensive":[253],"potential":[254],"scientific":[256]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
