{"id":"https://openalex.org/W3129238601","doi":"https://doi.org/10.1021/acs.jcim.0c01224","title":"Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning","display_name":"Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning","publication_year":2021,"publication_date":"2021-02-25","ids":{"openalex":"https://openalex.org/W3129238601","doi":"https://doi.org/10.1021/acs.jcim.0c01224","mag":"3129238601","pmid":"https://pubmed.ncbi.nlm.nih.gov/33629839"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01224","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01224","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://figshare.com/articles/journal_contribution/Transferable_Multilevel_Attention_Neural_Network_for_Accurate_Prediction_of_Quantum_Chemistry_Properties_via_Multitask_Learning/14115517","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5049087292","display_name":"Ziteng Liu","orcid":"https://orcid.org/0000-0002-5791-6015"},"institutions":[{"id":"https://openalex.org/I881766915","display_name":"Nanjing University","ror":"https://ror.org/01rxvg760","country_code":"CN","type":"education","lineage":["https://openalex.org/I881766915"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ziteng Liu","raw_affiliation_strings":["Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085746619","display_name":"Liqiang Lin","orcid":"https://orcid.org/0000-0003-2594-6495"},"institutions":[{"id":"https://openalex.org/I881766915","display_name":"Nanjing University","ror":"https://ror.org/01rxvg760","country_code":"CN","type":"education","lineage":["https://openalex.org/I881766915"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liqiang Lin","raw_affiliation_strings":["National Key Laboratory for Novel Software Technology, Nanjing University, Nanjing 210023, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Key Laboratory for Novel Software Technology, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025248447","display_name":"Qingqing Jia","orcid":null},"institutions":[{"id":"https://openalex.org/I881766915","display_name":"Nanjing University","ror":"https://ror.org/01rxvg760","country_code":"CN","type":"education","lineage":["https://openalex.org/I881766915"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qingqing Jia","raw_affiliation_strings":["Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101724382","display_name":"Zheng Cheng","orcid":"https://orcid.org/0000-0003-2737-606X"},"institutions":[{"id":"https://openalex.org/I881766915","display_name":"Nanjing University","ror":"https://ror.org/01rxvg760","country_code":"CN","type":"education","lineage":["https://openalex.org/I881766915"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zheng Cheng","raw_affiliation_strings":["Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102987690","display_name":"Yanyan Jiang","orcid":"https://orcid.org/0000-0001-7651-9560"},"institutions":[{"id":"https://openalex.org/I881766915","display_name":"Nanjing University","ror":"https://ror.org/01rxvg760","country_code":"CN","type":"education","lineage":["https://openalex.org/I881766915"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanyan Jiang","raw_affiliation_strings":["National Key Laboratory for Novel Software Technology, Nanjing University, Nanjing 210023, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Key Laboratory for Novel Software Technology, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009275869","display_name":"Yanwen Guo","orcid":"https://orcid.org/0000-0002-7605-5206"},"institutions":[{"id":"https://openalex.org/I881766915","display_name":"Nanjing University","ror":"https://ror.org/01rxvg760","country_code":"CN","type":"education","lineage":["https://openalex.org/I881766915"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yanwen Guo","raw_affiliation_strings":["National Key Laboratory for Novel Software Technology, Nanjing University, Nanjing 210023, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Key Laboratory for Novel Software Technology, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020347295","display_name":"Jing Ma","orcid":"https://orcid.org/0000-0001-5848-9775"},"institutions":[{"id":"https://openalex.org/I881766915","display_name":"Nanjing University","ror":"https://ror.org/01rxvg760","country_code":"CN","type":"education","lineage":["https://openalex.org/I881766915"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jing Ma","raw_affiliation_strings":["Jiangsu Key Laboratory of Advanced Organic Materials, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China","Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China"],"raw_orcid":"https://orcid.org/0000-0001-5848-9775","affiliations":[{"raw_affiliation_string":"Jiangsu Key Laboratory of Advanced Organic Materials, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]},{"raw_affiliation_string":"Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China","institution_ids":["https://openalex.org/I881766915"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5009275869","https://openalex.org/A5020347295"],"corresponding_institution_ids":["https://openalex.org/I881766915"],"apc_list":null,"apc_paid":null,"fwci":6.7316,"has_fulltext":false,"cited_by_count":108,"citation_normalized_percentile":{"value":0.98007153,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"61","issue":"3","first_page":"1066","last_page":"1082"},"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":0.9994999766349792,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9782999753952026,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/homo/lumo","display_name":"HOMO/LUMO","score":0.6692367196083069},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4918861389160156},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.47584959864616394},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4635879695415497},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4526812434196472},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.41589075326919556},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4153668284416199},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4037335216999054},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3721686601638794},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3477616310119629},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.33347949385643005},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3320451080799103},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2738397717475891}],"concepts":[{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.6692367196083069},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4918861389160156},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.47584959864616394},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4635879695415497},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4526812434196472},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.41589075326919556},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4153668284416199},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4037335216999054},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3721686601638794},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3477616310119629},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.33347949385643005},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3320451080799103},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2738397717475891},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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":"D001288","descriptor_name":"Attention","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001288","descriptor_name":"Attention","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001288","descriptor_name":"Attention","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":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c01224","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01224","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:33629839","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33629839","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:figshare.com:article/14115517","is_oa":true,"landing_page_url":"https://figshare.com/articles/journal_contribution/Transferable_Multilevel_Attention_Neural_Network_for_Accurate_Prediction_of_Quantum_Chemistry_Properties_via_Multitask_Learning/14115517","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:figshare.com:article/14115517","is_oa":true,"landing_page_url":"https://figshare.com/articles/journal_contribution/Transferable_Multilevel_Attention_Neural_Network_for_Accurate_Prediction_of_Quantum_Chemistry_Properties_via_Multitask_Learning/14115517","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","score":0.49000000953674316,"display_name":"Industry, innovation and infrastructure"}],"awards":[{"id":"https://openalex.org/G2080926476","display_name":null,"funder_award_id":"22033004","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2770757874","display_name":null,"funder_award_id":"2017YFB0702601","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G5968626083","display_name":"\u5206\u5b50\u5728\u4e0d\u540c\u4ecb\u8d28\u4e2d\u6eb6\u89e3\u6027\u8d28\u7684\u7406\u8bba\u7814\u7a76","funder_award_id":"21873045","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/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":110,"referenced_works":["https://openalex.org/W617139115","https://openalex.org/W1514535095","https://openalex.org/W1531674615","https://openalex.org/W1650728208","https://openalex.org/W1900088949","https://openalex.org/W1967824245","https://openalex.org/W1968392598","https://openalex.org/W1972745812","https://openalex.org/W1975997599","https://openalex.org/W1988037271","https://openalex.org/W1992985800","https://openalex.org/W2000957843","https://openalex.org/W2012121165","https://openalex.org/W2016366655","https://openalex.org/W2017646651","https://openalex.org/W2024565483","https://openalex.org/W2029413789","https://openalex.org/W2033206800","https://openalex.org/W2033777798","https://openalex.org/W2037464828","https://openalex.org/W2039077821","https://openalex.org/W2046149728","https://openalex.org/W2046634948","https://openalex.org/W2055316829","https://openalex.org/W2057858097","https://openalex.org/W2061179540","https://openalex.org/W2064675550","https://openalex.org/W2071955309","https://openalex.org/W2077538128","https://openalex.org/W2080635178","https://openalex.org/W2082369519","https://openalex.org/W2083415705","https://openalex.org/W2092196700","https://openalex.org/W2104489082","https://openalex.org/W2105616783","https://openalex.org/W2123306226","https://openalex.org/W2165644552","https://openalex.org/W2338402873","https://openalex.org/W2470768373","https://openalex.org/W2510317721","https://openalex.org/W2524276051","https://openalex.org/W2527189750","https://openalex.org/W2584079826","https://openalex.org/W2585152223","https://openalex.org/W2594183968","https://openalex.org/W2612690371","https://openalex.org/W2614157797","https://openalex.org/W2738306938","https://openalex.org/W2740388348","https://openalex.org/W2742127985","https://openalex.org/W2753962198","https://openalex.org/W2755837508","https://openalex.org/W2756519801","https://openalex.org/W2761704992","https://openalex.org/W2766856748","https://openalex.org/W2768213699","https://openalex.org/W2778051509","https://openalex.org/W2785434749","https://openalex.org/W2788317900","https://openalex.org/W2788703071","https://openalex.org/W2794279393","https://openalex.org/W2808535700","https://openalex.org/W2810220676","https://openalex.org/W2883021798","https://openalex.org/W2884430236","https://openalex.org/W2884817966","https://openalex.org/W2885841934","https://openalex.org/W2885918708","https://openalex.org/W2891365537","https://openalex.org/W2891523768","https://openalex.org/W2900369799","https://openalex.org/W2903198840","https://openalex.org/W2913340405","https://openalex.org/W2917650338","https://openalex.org/W2919115771","https://openalex.org/W2923693308","https://openalex.org/W2947722296","https://openalex.org/W2949095042","https://openalex.org/W2951936753","https://openalex.org/W2952254971","https://openalex.org/W2954040471","https://openalex.org/W2954088480","https://openalex.org/W2955667055","https://openalex.org/W2962872055","https://openalex.org/W2962876364","https://openalex.org/W2963403868","https://openalex.org/W2963711743","https://openalex.org/W2964268718","https://openalex.org/W2964308564","https://openalex.org/W2966357564","https://openalex.org/W2967766509","https://openalex.org/W2970663744","https://openalex.org/W2971690404","https://openalex.org/W2984234582","https://openalex.org/W2995165731","https://openalex.org/W3009582169","https://openalex.org/W3010488723","https://openalex.org/W3012519883","https://openalex.org/W3022256936","https://openalex.org/W3024655990","https://openalex.org/W3031309525","https://openalex.org/W3049675384","https://openalex.org/W3085090411","https://openalex.org/W3101643101","https://openalex.org/W3102449990","https://openalex.org/W3104644561","https://openalex.org/W3106419168","https://openalex.org/W3125261624","https://openalex.org/W3207696368","https://openalex.org/W4238216513"],"related_works":["https://openalex.org/W2605511881","https://openalex.org/W1955479687","https://openalex.org/W2153026539","https://openalex.org/W1980233367","https://openalex.org/W3111425033","https://openalex.org/W2794961176","https://openalex.org/W2147059829","https://openalex.org/W2039087485","https://openalex.org/W2587744446","https://openalex.org/W2321366725"],"abstract_inverted_index":{"The":[0,101,153,230],"development":[1],"of":[2,13,19,104,136,207,241,256],"efficient":[3,102],"models":[4],"for":[5,16,149,156,224],"predicting":[6,25,157],"specific":[7],"properties":[8,29,106],"through":[9,82],"machine":[10],"learning":[11,81],"is":[12,118,164,236],"great":[14],"importance":[15],"the":[17,52,92,98,126,161,175,203],"innovation":[18],"chemistry":[20],"and":[21,39,47,89,111,128,144,170,192,214,226,248,261],"material":[22,259],"science.":[23],"However,":[24],"global":[26],"electronic":[27,227],"structure":[28,228],"like":[30],"Frontier":[31],"molecular":[32,36,42,185,250],"orbital":[33,37,43],"highest":[34],"occupied":[35],"(HOMO)":[38],"lowest":[40],"unoccupied":[41],"(LUMO)":[44],"energy":[45,114],"levels":[46],"their":[48],"HOMO-LUMO":[49],"gaps":[50],"from":[51,86,187],"small-sized":[53],"molecule":[54],"data":[55,137,172,190,194],"to":[56,72,133,218,238,252],"larger":[57,158],"molecules":[58,159],"remains":[59],"a":[60,65],"challenge.":[61],"Here,":[62],"we":[63],"develop":[64],"multilevel":[66,232],"attention":[67,233],"neural":[68,234],"network,":[69],"named":[70],"DeepMoleNet,":[71],"enable":[73],"chemical":[74,116,243,262],"interpretable":[75],"insights":[76],"being":[77],"fused":[78],"into":[79],"multitask":[80],"(1)":[83],"weighting":[84],"contributions":[85],"various":[87],"atoms":[88,220],"(2)":[90],"taking":[91],"atom-centered":[93],"symmetry":[94],"functions":[95],"(ACSFs)":[96],"as":[97,200,202],"teacher":[99],"descriptor.":[100],"prediction":[103],"12":[105],"including":[107,131],"dipole":[108],"moment,":[109],"HOMO,":[110],"Gibbs":[112],"free":[113],"within":[115],"accuracy":[117,199],"achieved":[119],"by":[120],"using":[121],"multiple":[122],"benchmarks,":[123],"both":[124,167,246],"at":[125,174],"equilibrium":[127,168,247],"nonequilibrium":[129,184,249],"geometries,":[130],"up":[132,217],"110,000":[134],"records":[135,141,146],"in":[138,142,147,166,245],"QM9,":[139],"400,000":[140],"MD17,":[143],"280,000":[145],"ANI-1ccx":[148,193],"random":[150],"split":[151],"evaluation.":[152],"good":[154],"transferability":[155],"outside":[160],"training":[162],"set":[163,191,195],"demonstrated":[165],"QM9":[169],"Alchemy":[171],"sets":[173,206],"density":[176],"functional":[177],"theory":[178],"(DFT)":[179],"level.":[180],"Additional":[181],"tests":[182],"on":[183],"conformations":[186],"DFT-based":[188],"MD17":[189],"with":[196,216],"coupled":[197],"cluster":[198],"well":[201],"public":[204],"test":[205],"singlet":[208],"fission":[209],"molecules,":[210,258],"biomolecules,":[211],"long":[212],"oligomers,":[213],"protein":[215],"140":[219],"show":[221],"reasonable":[222],"predictions":[223],"thermodynamics":[225],"properties.":[229],"proposed":[231],"network":[235],"applicable":[237],"high-throughput":[239],"screening":[240],"numerous":[242],"species":[244],"spaces":[251],"accelerate":[253],"rational":[254],"designs":[255],"drug-like":[257],"candidates,":[260],"reactions.":[263]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":20},{"year":2024,"cited_by_count":12},{"year":2023,"cited_by_count":21},{"year":2022,"cited_by_count":28},{"year":2021,"cited_by_count":23},{"year":2020,"cited_by_count":2}],"updated_date":"2026-06-06T09:05:17.133730","created_date":"2025-10-10T00:00:00"}
