{"id":"https://openalex.org/W3080273308","doi":"https://doi.org/10.1093/bib/bbaa183","title":"DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges","display_name":"DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges","publication_year":2020,"publication_date":"2020-07-15","ids":{"openalex":"https://openalex.org/W3080273308","doi":"https://doi.org/10.1093/bib/bbaa183","mag":"3080273308","pmid":"https://pubmed.ncbi.nlm.nih.gov/34020543"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbaa183","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbaa183","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","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/A5101848725","display_name":"Jike Wang","orcid":"https://orcid.org/0000-0002-8118-8572"},"institutions":[{"id":"https://openalex.org/I37461747","display_name":"Wuhan University","ror":"https://ror.org/033vjfk17","country_code":"CN","type":"education","lineage":["https://openalex.org/I37461747"]},{"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"],"is_corresponding":false,"raw_author_name":"Jike Wang","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083809384","display_name":"Dongsheng Cao","orcid":"https://orcid.org/0000-0003-3604-3785"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dongsheng Cao","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410004, Hunan, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410004, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005998244","display_name":"Cunchen Tang","orcid":null},"institutions":[{"id":"https://openalex.org/I37461747","display_name":"Wuhan University","ror":"https://ror.org/033vjfk17","country_code":"CN","type":"education","lineage":["https://openalex.org/I37461747"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Cunchen Tang","raw_affiliation_strings":["Artificial Intelligence Institute, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","National Engineering Research Center for Multimedia Software, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Institute, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]},{"raw_affiliation_string":"National Engineering Research Center for Multimedia Software, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]},{"raw_affiliation_string":"School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061654403","display_name":"Lei Xu","orcid":"https://orcid.org/0000-0002-4095-6539"},"institutions":[{"id":"https://openalex.org/I4210144214","display_name":"Jiangsu University of Technology","ror":"https://ror.org/04jabhf80","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144214"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lei Xu","raw_affiliation_strings":["Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou 213001, Jiangsu, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou 213001, Jiangsu, P. R. China","institution_ids":["https://openalex.org/I4210144214"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101953496","display_name":"Qiaojun He","orcid":"https://orcid.org/0000-0002-0104-6989"},"institutions":[{"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"],"is_corresponding":false,"raw_author_name":"Qiaojun He","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023261296","display_name":"Bo Yang","orcid":"https://orcid.org/0000-0001-6790-9882"},"institutions":[{"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"],"is_corresponding":false,"raw_author_name":"Bo Yang","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100330026","display_name":"Xi Chen","orcid":"https://orcid.org/0000-0003-1778-8263"},"institutions":[{"id":"https://openalex.org/I37461747","display_name":"Wuhan University","ror":"https://ror.org/033vjfk17","country_code":"CN","type":"education","lineage":["https://openalex.org/I37461747"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xi Chen","raw_affiliation_strings":["Artificial Intelligence Institute, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","National Engineering Research Center for Multimedia Software, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Institute, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]},{"raw_affiliation_string":"National Engineering Research Center for Multimedia Software, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]},{"raw_affiliation_string":"School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]}]},{"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":true,"raw_author_name":"Huiyong Sun","raw_affiliation_strings":["Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, Jiangsu, P.R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, Jiangsu, P.R. China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"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"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5011434518","https://openalex.org/A5028525523"],"corresponding_institution_ids":["https://openalex.org/I161716053","https://openalex.org/I76130692"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":3.1769,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.93383818,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"22","issue":"3","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9998000264167786,"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":0.9908999800682068,"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":0.6391931772232056},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.561694324016571},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5373446345329285},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.5262871384620667},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.502011775970459},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.49445486068725586},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.4433930516242981},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.4175342321395874},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.38543498516082764},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.34235936403274536},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.30459895730018616},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3005019724369049},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2230154275894165},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20330917835235596},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.15028595924377441}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6391931772232056},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.561694324016571},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5373446345329285},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.5262871384620667},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.502011775970459},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.49445486068725586},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.4433930516242981},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.4175342321395874},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.38543498516082764},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.34235936403274536},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.30459895730018616},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3005019724369049},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2230154275894165},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20330917835235596},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.15028595924377441},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"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":"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":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1093/bib/bbaa183","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbaa183","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:34020543","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34020543","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":"Briefings in bioinformatics","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1171080475","display_name":null,"funder_award_id":"2020C03010","funder_id":"https://openalex.org/F8142712028","funder_display_name":"Key Research and Development Program of Zhejiang Province"},{"id":"https://openalex.org/G5851892296","display_name":"\u57fa\u4e8e\u4eba\u5de5\u667a\u80fd\u6280\u672f\u7684\u836f\u7269\u6bd2\u6027\u9884\u6d4b\u7814\u7a76\u53ca\u6bd2\u6027\u9884\u6d4b\u7cfb\u7edf\u7684\u5f00\u53d1","funder_award_id":"LZ19H300001","funder_id":"https://openalex.org/F4320338464","funder_display_name":"Natural Science Foundation of Zhejiang Province"},{"id":"https://openalex.org/G7991011545","display_name":null,"funder_award_id":"81773632","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/F4320338464","display_name":"Natural Science Foundation of Zhejiang Province","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F8142712028","display_name":"Key Research and Development Program of Zhejiang Province","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1522301498","https://openalex.org/W1669302834","https://openalex.org/W1757990252","https://openalex.org/W1976161355","https://openalex.org/W1985588649","https://openalex.org/W2006138763","https://openalex.org/W2008517160","https://openalex.org/W2008978792","https://openalex.org/W2013199885","https://openalex.org/W2034978228","https://openalex.org/W2037535298","https://openalex.org/W2053868784","https://openalex.org/W2058938611","https://openalex.org/W2075642270","https://openalex.org/W2096541451","https://openalex.org/W2096864392","https://openalex.org/W2097998348","https://openalex.org/W2101234009","https://openalex.org/W2105159282","https://openalex.org/W2116341502","https://openalex.org/W2148893085","https://openalex.org/W2290847742","https://openalex.org/W2327581403","https://openalex.org/W2341002069","https://openalex.org/W2587598315","https://openalex.org/W2606780347","https://openalex.org/W2766746980","https://openalex.org/W2783202095","https://openalex.org/W2788873578","https://openalex.org/W2884817966","https://openalex.org/W2909113806","https://openalex.org/W2911964244","https://openalex.org/W2964015378","https://openalex.org/W2968734407","https://openalex.org/W2971690404","https://openalex.org/W2974325953","https://openalex.org/W2978882452","https://openalex.org/W2982632536","https://openalex.org/W3007984059","https://openalex.org/W3009202547","https://openalex.org/W3018617153","https://openalex.org/W3100157108","https://openalex.org/W4288419263","https://openalex.org/W4294558607","https://openalex.org/W6674385629","https://openalex.org/W6675354045","https://openalex.org/W6726873649","https://openalex.org/W6736685754","https://openalex.org/W6738964360","https://openalex.org/W6774991023"],"related_works":["https://openalex.org/W2378211422","https://openalex.org/W4321353415","https://openalex.org/W2745001401","https://openalex.org/W2130974462","https://openalex.org/W2028665553","https://openalex.org/W2086519370","https://openalex.org/W4246352526","https://openalex.org/W2121910908","https://openalex.org/W915438175","https://openalex.org/W2091980802"],"abstract_inverted_index":{"Atomic":[0],"charges":[1,14,45,218],"play":[2],"a":[3,54,94,105,230],"very":[4,22],"important":[5],"role":[6],"in":[7,46,131,223],"drug-target":[8],"recognition.":[9],"However,":[10,49],"computation":[11],"of":[12,26,42,51,56,81,148,164,172],"atomic":[13,30,44,107,122,142,165,217,235],"with":[15,119,210],"high-level":[16],"quantum":[17],"mechanics":[18],"(QM)":[19],"calculations":[20],"is":[21,68,117,158,174,178],"time-consuming.":[23],"A":[24],"number":[25],"machine":[27],"learning":[28],"(ML)-based":[29],"charge":[31,108,236],"prediction":[32,109,162,237],"methods":[33],"have":[34],"been":[35],"proposed":[36],"to":[37,73,77],"speed":[38],"up":[39],"the":[40,78,90,121,125,129,149,152,161,188,193,200,214],"calculation":[41],"high-accuracy":[43,106],"recent":[47],"years.":[48],"most":[50],"them":[52],"used":[53,85,222],"set":[55],"predefined":[57],"molecular":[58,62,83],"properties,":[59],"such":[60],"as":[61],"fingerprints,":[63],"for":[64,86,160,233],"model":[65,110],"construction,":[66],"which":[67,177],"knowledge-dependent":[69],"and":[70,103,124,133,137,213,238],"may":[71],"lead":[72],"biased":[74],"predictions":[75],"due":[76],"representation":[79],"preference":[80],"different":[82],"properties":[84,123],"training.":[87],"To":[88],"solve":[89],"problem,":[91],"we":[92],"present":[93],"new":[95,114,201,231],"architecture":[96,116,203],"based":[97],"on":[98,192],"graph":[99],"convolutional":[100],"network":[101],"(GCN)":[102],"develop":[104],"named":[111],"DeepAtomicCharge.":[112],"The":[113,167],"GCN":[115,154,202],"designed":[118,153],"only":[120],"connection":[126],"information":[127],"between":[128],"atoms":[130],"molecules":[132,139],"can":[134,219],"dynamically":[135],"learn":[136],"convert":[138],"into":[140],"appropriate":[141],"features":[143],"without":[144],"any":[145],"prior":[146],"knowledge":[147],"molecules.":[150],"Using":[151],"architecture,":[155],"substantial":[156],"improvement":[157],"achieved":[159],"accuracy":[163],"charges.":[166],"average":[168],"root-mean-square":[169],"error":[170],"(RMSE)":[171],"DeepAtomicCharge":[173],"0.0121":[175],"e,":[176],"obviously":[179],"more":[180],"accurate":[181],"than":[182],"that":[183],"(0.0180":[184],"e)":[185],"reported":[186],"by":[187],"previous":[189],"benchmark":[190],"study":[191],"same":[194],"two":[195],"external":[196],"test":[197],"sets.":[198],"Moreover,":[199],"needs":[204],"much":[205],"lower":[206],"storage":[207],"space":[208],"compared":[209],"other":[211],"methods,":[212],"predicted":[215],"DDEC":[216],"be":[220],"efficiently":[221],"large-scale":[224],"structure-based":[225],"drug":[226],"design,":[227],"thus":[228],"opening":[229],"avenue":[232],"high-performance":[234],"application.":[239]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":10},{"year":2021,"cited_by_count":9}],"updated_date":"2026-07-14T08:27:34.040176","created_date":"2025-10-10T00:00:00"}