{"id":"https://openalex.org/W3161704673","doi":"https://doi.org/10.1021/acs.jcim.1c00227","title":"Machine Learning of Analytical Electron Density in Large Molecules Through Message-Passing","display_name":"Machine Learning of Analytical Electron Density in Large Molecules Through Message-Passing","publication_year":2021,"publication_date":"2021-05-19","ids":{"openalex":"https://openalex.org/W3161704673","doi":"https://doi.org/10.1021/acs.jcim.1c00227","mag":"3161704673","pmid":"https://pubmed.ncbi.nlm.nih.gov/34009970"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00227","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00227","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":true,"oa_status":"green","oa_url":"https://digital.csic.es/bitstream/10261/288855/1/oficial.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037033191","display_name":"Bruno Cuevas-Zuvir\u00eda","orcid":"https://orcid.org/0000-0003-1479-9442"},"institutions":[{"id":"https://openalex.org/I4210106474","display_name":"Instituto Nacional de Investigaci\u00f3n y Tecnolog\u00eda Agraria y Alimentaria","ror":"https://ror.org/011q66e29","country_code":"ES","type":"funder","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210106474"]},{"id":"https://openalex.org/I4210162265","display_name":"Centre for Plant Biotechnology and Genomics","ror":"https://ror.org/04mfzb702","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210162265"]},{"id":"https://openalex.org/I88060688","display_name":"Universidad Polit\u00e9cnica de Madrid","ror":"https://ror.org/03n6nwv02","country_code":"ES","type":"education","lineage":["https://openalex.org/I88060688"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Bruno Cuevas-Zuvir\u00eda","raw_affiliation_strings":["Centro de Biotecnolog\u00eda y Gen\u00f3mica de Plantas (CBGP, UPM-INIA), Universidad Polit\u00e9cnica de Madrid (UPM), Instituto Nacional de Investigaci\u00f3n y Tecnolog\u00eda Agraria y Alimentaria (INIA), Campus de Montegancedo-UPM, 28223 Pozuelo de Alarc\u00f3n, Madrid, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Biotecnolog\u00eda y Gen\u00f3mica de Plantas (CBGP, UPM-INIA), Universidad Polit\u00e9cnica de Madrid (UPM), Instituto Nacional de Investigaci\u00f3n y Tecnolog\u00eda Agraria y Alimentaria (INIA), Campus de Montegancedo-UPM, 28223 Pozuelo de Alarc\u00f3n, Madrid, Spain","institution_ids":["https://openalex.org/I4210106474","https://openalex.org/I88060688","https://openalex.org/I4210162265"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011557509","display_name":"Luis F. Pacios","orcid":"https://orcid.org/0000-0002-0585-4289"},"institutions":[{"id":"https://openalex.org/I4210106474","display_name":"Instituto Nacional de Investigaci\u00f3n y Tecnolog\u00eda Agraria y Alimentaria","ror":"https://ror.org/011q66e29","country_code":"ES","type":"funder","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210106474"]},{"id":"https://openalex.org/I4210162265","display_name":"Centre for Plant Biotechnology and Genomics","ror":"https://ror.org/04mfzb702","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210162265"]},{"id":"https://openalex.org/I88060688","display_name":"Universidad Polit\u00e9cnica de Madrid","ror":"https://ror.org/03n6nwv02","country_code":"ES","type":"education","lineage":["https://openalex.org/I88060688"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Luis F. Pacios","raw_affiliation_strings":["Centro de Biotecnolog\u00eda y Gen\u00f3mica de Plantas (CBGP, UPM-INIA), Universidad Polit\u00e9cnica de Madrid (UPM), Instituto Nacional de Investigaci\u00f3n y Tecnolog\u00eda Agraria y Alimentaria (INIA), Campus de Montegancedo-UPM, 28223 Pozuelo de Alarc\u00f3n, Madrid, Spain","Departamento de Biotecnolog\u00eda-Biolog\u00eda Vegetal, Escuela T\u00e9cnica Superior de Ingenier\u00eda Agraria, Alimentaria y de Biosistemas (ETSIAAB), Universidad Polit\u00e9cnica de Madrid (UPM), 28040 Madrid, Spain"],"raw_orcid":"https://orcid.org/0000-0002-0585-4289","affiliations":[{"raw_affiliation_string":"Centro de Biotecnolog\u00eda y Gen\u00f3mica de Plantas (CBGP, UPM-INIA), Universidad Polit\u00e9cnica de Madrid (UPM), Instituto Nacional de Investigaci\u00f3n y Tecnolog\u00eda Agraria y Alimentaria (INIA), Campus de Montegancedo-UPM, 28223 Pozuelo de Alarc\u00f3n, Madrid, Spain","institution_ids":["https://openalex.org/I4210106474","https://openalex.org/I88060688","https://openalex.org/I4210162265"]},{"raw_affiliation_string":"Departamento de Biotecnolog\u00eda-Biolog\u00eda Vegetal, Escuela T\u00e9cnica Superior de Ingenier\u00eda Agraria, Alimentaria y de Biosistemas (ETSIAAB), Universidad Polit\u00e9cnica de Madrid (UPM), 28040 Madrid, Spain","institution_ids":["https://openalex.org/I88060688"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5011557509","https://openalex.org/A5037033191"],"corresponding_institution_ids":["https://openalex.org/I4210106474","https://openalex.org/I4210162265","https://openalex.org/I88060688"],"apc_list":null,"apc_paid":null,"fwci":1.9492,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.85985748,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"61","issue":"6","first_page":"2658","last_page":"2666"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9911999702453613,"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/electron-density","display_name":"Electron density","score":0.6726266145706177},{"id":"https://openalex.org/keywords/isotropy","display_name":"Isotropy","score":0.6047260761260986},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5945600271224976},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5566648244857788},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.5201659202575684},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4759756624698639},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.4520535171031952},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.45140349864959717},{"id":"https://openalex.org/keywords/biomolecule","display_name":"Biomolecule","score":0.4427699148654938},{"id":"https://openalex.org/keywords/path","display_name":"Path (computing)","score":0.4274679124355316},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.4265567362308502},{"id":"https://openalex.org/keywords/message-passing","display_name":"Message passing","score":0.4175386428833008},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.41133737564086914},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.37955915927886963},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3501468300819397},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.33116433024406433},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3088154196739197},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2836083769798279},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.2564893960952759},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.2468452751636505},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.182101309299469},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14365890622138977},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.10473579168319702}],"concepts":[{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.6726266145706177},{"id":"https://openalex.org/C184050105","wikidata":"https://www.wikidata.org/wiki/Q273163","display_name":"Isotropy","level":2,"score":0.6047260761260986},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5945600271224976},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5566648244857788},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.5201659202575684},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4759756624698639},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4520535171031952},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.45140349864959717},{"id":"https://openalex.org/C49853544","wikidata":"https://www.wikidata.org/wiki/Q206229","display_name":"Biomolecule","level":2,"score":0.4427699148654938},{"id":"https://openalex.org/C2777735758","wikidata":"https://www.wikidata.org/wiki/Q817765","display_name":"Path (computing)","level":2,"score":0.4274679124355316},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.4265567362308502},{"id":"https://openalex.org/C854659","wikidata":"https://www.wikidata.org/wiki/Q1859284","display_name":"Message passing","level":2,"score":0.4175386428833008},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.41133737564086914},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.37955915927886963},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3501468300819397},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.33116433024406433},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3088154196739197},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2836083769798279},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2564893960952759},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2468452751636505},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.182101309299469},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14365890622138977},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.10473579168319702},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","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":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","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":false},{"descriptor_ui":"D055585","descriptor_name":"Physical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055585","descriptor_name":"Physical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055585","descriptor_name":"Physical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.1c00227","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00227","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:34009970","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34009970","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},{"id":"pmh:oai:digital.csic.es:10261/288855","is_oa":true,"landing_page_url":"http://hdl.handle.net/10261/288855","pdf_url":"https://digital.csic.es/bitstream/10261/288855/1/oficial.pdf","source":{"id":"https://openalex.org/S4306400616","display_name":"DIGITAL.CSIC (Spanish National Research Council (CSIC))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I134820265","host_organization_name":"Consejo Superior de Investigaciones Cient\u00edficas","host_organization_lineage":["https://openalex.org/I134820265"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"http://purl.org/coar/resource_type/c_6501"}],"best_oa_location":{"id":"pmh:oai:digital.csic.es:10261/288855","is_oa":true,"landing_page_url":"http://hdl.handle.net/10261/288855","pdf_url":"https://digital.csic.es/bitstream/10261/288855/1/oficial.pdf","source":{"id":"https://openalex.org/S4306400616","display_name":"DIGITAL.CSIC (Spanish National Research Council (CSIC))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I134820265","host_organization_name":"Consejo Superior de Investigaciones Cient\u00edficas","host_organization_lineage":["https://openalex.org/I134820265"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"http://purl.org/coar/resource_type/c_6501"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8147870570","display_name":null,"funder_award_id":"BIO2017-84548R","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320322138","display_name":"Universidad Polit\u00e9cnica de Madrid","ror":"https://ror.org/03n6nwv02"},{"id":"https://openalex.org/F4320322930","display_name":"Ministerio de Ciencia e Innovaci\u00f3n","ror":"https://ror.org/034900433"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3161704673.pdf"},"referenced_works_count":53,"referenced_works":["https://openalex.org/W1757990252","https://openalex.org/W1985583109","https://openalex.org/W2018120102","https://openalex.org/W2020786104","https://openalex.org/W2020885528","https://openalex.org/W2021268632","https://openalex.org/W2080635178","https://openalex.org/W2101204604","https://openalex.org/W2114982976","https://openalex.org/W2405861245","https://openalex.org/W2520022941","https://openalex.org/W2527189750","https://openalex.org/W2549829487","https://openalex.org/W2567896191","https://openalex.org/W2585152223","https://openalex.org/W2594183968","https://openalex.org/W2620687153","https://openalex.org/W2761704992","https://openalex.org/W2765910566","https://openalex.org/W2788652239","https://openalex.org/W2789706299","https://openalex.org/W2885841934","https://openalex.org/W2889703828","https://openalex.org/W2963071675","https://openalex.org/W2972006524","https://openalex.org/W2972153210","https://openalex.org/W2975697068","https://openalex.org/W2984234582","https://openalex.org/W2988055229","https://openalex.org/W3000478925","https://openalex.org/W3009761974","https://openalex.org/W3010488723","https://openalex.org/W3023856540","https://openalex.org/W3023962374","https://openalex.org/W3024490917","https://openalex.org/W3028529071","https://openalex.org/W3034310241","https://openalex.org/W3043238520","https://openalex.org/W3043479795","https://openalex.org/W3047387521","https://openalex.org/W3048497553","https://openalex.org/W3093036756","https://openalex.org/W3098321015","https://openalex.org/W3099813870","https://openalex.org/W3099950071","https://openalex.org/W3100344218","https://openalex.org/W3101643101","https://openalex.org/W3103080741","https://openalex.org/W3103736477","https://openalex.org/W3105524770","https://openalex.org/W3106310231","https://openalex.org/W3112590057","https://openalex.org/W3188900288"],"related_works":["https://openalex.org/W2367089784","https://openalex.org/W4281383848","https://openalex.org/W2344707987","https://openalex.org/W3021795417","https://openalex.org/W3182059148","https://openalex.org/W2914491564","https://openalex.org/W2028396431","https://openalex.org/W4386497600","https://openalex.org/W1998848630","https://openalex.org/W2073308043"],"abstract_inverted_index":{"Machine":[0],"learning":[1,31,119],"milestones":[2],"in":[3,68,80,88,100],"computational":[4],"chemistry":[5],"are":[6],"overshadowed":[7],"by":[8],"their":[9],"unaccountability":[10],"and":[11,63,104,111],"the":[12,49],"overwhelming":[13],"zoo":[14],"of":[15,48,53,61,128],"tools":[16],"for":[17],"each":[18],"specific":[19],"task.":[20],"A":[21],"promising":[22,123],"path":[23],"to":[24,32,39,76,96,105],"tackle":[25],"these":[26],"problems":[27],"is":[28,120],"using":[29,45],"machine":[30],"reproduce":[33,77],"physical":[34],"magnitudes":[35],"as":[36],"a":[37,46,58,71,84,121,126],"basis":[38],"derive":[40],"many":[41],"other":[42],"properties.":[43],"By":[44],"model":[47],"electron":[50,78,98,117],"density":[51,79,99,118],"consisting":[52],"an":[54],"analytical":[55],"expansion":[56],"on":[57],"linear":[59],"set":[60],"isotropic":[62],"anisotropic":[64],"functions,":[65],"we":[66],"implemented":[67],"this":[69],"work":[70],"message-passing":[72],"neural":[73],"network":[74],"able":[75],"molecules":[81],"with":[82,125],"just":[83],"2.5%":[85],"absolute":[86],"error":[87],"complex":[89],"cases.":[90],"We":[91,114],"also":[92],"adapted":[93],"our":[94],"methodology":[95],"describe":[97],"large":[101],"biomolecules":[102],"(proteins)":[103],"obtain":[106],"atomic":[107],"charges,":[108],"interaction":[109],"energies,":[110],"DFT":[112],"energies.":[113],"show":[115],"that":[116],"new":[122],"avenue":[124],"variety":[127],"forthcoming":[129],"applications.":[130]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":14},{"year":2021,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}