{"id":"https://openalex.org/W4321614295","doi":"https://doi.org/10.1186/s13321-023-00700-4","title":"Double-head transformer neural network for molecular property prediction","display_name":"Double-head transformer neural network for molecular property prediction","publication_year":2023,"publication_date":"2023-02-23","ids":{"openalex":"https://openalex.org/W4321614295","doi":"https://doi.org/10.1186/s13321-023-00700-4","pmid":"https://pubmed.ncbi.nlm.nih.gov/36823530"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-023-00700-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00700-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00700-4","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00700-4","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014772779","display_name":"Yuanbing Song","orcid":null},"institutions":[{"id":"https://openalex.org/I148128674","display_name":"University of Shanghai for Science and Technology","ror":"https://ror.org/00ay9v204","country_code":"CN","type":"education","lineage":["https://openalex.org/I148128674"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yuanbing Song","raw_affiliation_strings":["College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China"],"affiliations":[{"raw_affiliation_string":"College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China","institution_ids":["https://openalex.org/I148128674"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100698875","display_name":"Jinghua Chen","orcid":"https://orcid.org/0000-0002-4092-7009"},"institutions":[{"id":"https://openalex.org/I148128674","display_name":"University of Shanghai for Science and Technology","ror":"https://ror.org/00ay9v204","country_code":"CN","type":"education","lineage":["https://openalex.org/I148128674"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jinghua Chen","raw_affiliation_strings":["College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China"],"affiliations":[{"raw_affiliation_string":"College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China","institution_ids":["https://openalex.org/I148128674"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001514481","display_name":"Wenju Wang","orcid":"https://orcid.org/0000-0002-8549-4710"},"institutions":[{"id":"https://openalex.org/I148128674","display_name":"University of Shanghai for Science and Technology","ror":"https://ror.org/00ay9v204","country_code":"CN","type":"education","lineage":["https://openalex.org/I148128674"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wenju Wang","raw_affiliation_strings":["College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China. wangwenju@usst.edu.cn","College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China"],"affiliations":[{"raw_affiliation_string":"College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China. wangwenju@usst.edu.cn","institution_ids":[]},{"raw_affiliation_string":"College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China","institution_ids":["https://openalex.org/I148128674"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100389329","display_name":"Gang Chen","orcid":"https://orcid.org/0000-0003-4234-1359"},"institutions":[{"id":"https://openalex.org/I148128674","display_name":"University of Shanghai for Science and Technology","ror":"https://ror.org/00ay9v204","country_code":"CN","type":"education","lineage":["https://openalex.org/I148128674"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Gang Chen","raw_affiliation_strings":["College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China"],"affiliations":[{"raw_affiliation_string":"College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China","institution_ids":["https://openalex.org/I148128674"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014254672","display_name":"Zhichong Ma","orcid":"https://orcid.org/0009-0000-5107-5318"},"institutions":[{"id":"https://openalex.org/I148128674","display_name":"University of Shanghai for Science and Technology","ror":"https://ror.org/00ay9v204","country_code":"CN","type":"education","lineage":["https://openalex.org/I148128674"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhichong Ma","raw_affiliation_strings":["College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China"],"affiliations":[{"raw_affiliation_string":"College of Communication and Art Design, University of Shanghai for Science and Technology, Shanghai, China","institution_ids":["https://openalex.org/I148128674"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5014772779"],"corresponding_institution_ids":["https://openalex.org/I148128674"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":3.3081,"has_fulltext":true,"cited_by_count":17,"citation_normalized_percentile":{"value":0.93255667,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"15","issue":"1","first_page":"27","last_page":"27"},"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":0.9988999962806702,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.9115999937057495,"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/computer-science","display_name":"Computer science","score":0.7834247946739197},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.6561394929885864},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.6054038405418396},{"id":"https://openalex.org/keywords/nonlinear-system","display_name":"Nonlinear system","score":0.590012788772583},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5563998222351074},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.5367860198020935},{"id":"https://openalex.org/keywords/residual","display_name":"Residual","score":0.5024063587188721},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.49315160512924194},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.4914792776107788},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4432360827922821},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4130840301513672},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.40438318252563477},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3528737723827362},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12732845544815063},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.07276439666748047}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7834247946739197},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6561394929885864},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.6054038405418396},{"id":"https://openalex.org/C158622935","wikidata":"https://www.wikidata.org/wiki/Q660848","display_name":"Nonlinear system","level":2,"score":0.590012788772583},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5563998222351074},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.5367860198020935},{"id":"https://openalex.org/C155512373","wikidata":"https://www.wikidata.org/wiki/Q287450","display_name":"Residual","level":2,"score":0.5024063587188721},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.49315160512924194},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.4914792776107788},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4432360827922821},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4130840301513672},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.40438318252563477},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3528737723827362},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12732845544815063},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.07276439666748047},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"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/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.0},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","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/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-023-00700-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00700-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00700-4","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:36823530","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36823530","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:9951429","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9951429","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC9951429/pdf/13321_2023_Article_700.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:255cd1b5ec284848959623703a1e4257","is_oa":true,"landing_page_url":"https://doaj.org/article/255cd1b5ec284848959623703a1e4257","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-16 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-023-00700-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00700-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00700-4","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G6766094321","display_name":null,"funder_award_id":"19ZR1435900","funder_id":"https://openalex.org/F4320309612","funder_display_name":"Natural Science Foundation of Shanghai"}],"funders":[{"id":"https://openalex.org/F4320309612","display_name":"Natural Science Foundation of Shanghai","ror":null}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4321614295.pdf"},"referenced_works_count":61,"referenced_works":["https://openalex.org/W1481666845","https://openalex.org/W1553697943","https://openalex.org/W1975147762","https://openalex.org/W1976526581","https://openalex.org/W1993046136","https://openalex.org/W2025580327","https://openalex.org/W2028501442","https://openalex.org/W2046589863","https://openalex.org/W2065354989","https://openalex.org/W2075613930","https://openalex.org/W2085074871","https://openalex.org/W2092285329","https://openalex.org/W2096541451","https://openalex.org/W2096560421","https://openalex.org/W2114162221","https://openalex.org/W2122825543","https://openalex.org/W2145578524","https://openalex.org/W2153564408","https://openalex.org/W2276859037","https://openalex.org/W2290847742","https://openalex.org/W2461470610","https://openalex.org/W2503169225","https://openalex.org/W2527189750","https://openalex.org/W2565684601","https://openalex.org/W2594183968","https://openalex.org/W2753962198","https://openalex.org/W2769775068","https://openalex.org/W2895420596","https://openalex.org/W2901003004","https://openalex.org/W2907079035","https://openalex.org/W2966357564","https://openalex.org/W2969457089","https://openalex.org/W2970852745","https://openalex.org/W2972987306","https://openalex.org/W3000478925","https://openalex.org/W3005552578","https://openalex.org/W3007488165","https://openalex.org/W3012117454","https://openalex.org/W3013625695","https://openalex.org/W3018495986","https://openalex.org/W3024033076","https://openalex.org/W3034231628","https://openalex.org/W3034902920","https://openalex.org/W3038823641","https://openalex.org/W3054891022","https://openalex.org/W3100157108","https://openalex.org/W3113447514","https://openalex.org/W3119774682","https://openalex.org/W3129168016","https://openalex.org/W3129577962","https://openalex.org/W3163493952","https://openalex.org/W3166272013","https://openalex.org/W3198212015","https://openalex.org/W3198599144","https://openalex.org/W4210313485","https://openalex.org/W4223955854","https://openalex.org/W4226072475","https://openalex.org/W4288275971","https://openalex.org/W4289173507","https://openalex.org/W4310709716","https://openalex.org/W4394665502"],"related_works":["https://openalex.org/W2378211422","https://openalex.org/W2745001401","https://openalex.org/W4321353415","https://openalex.org/W2130974462","https://openalex.org/W972276598","https://openalex.org/W4246352526","https://openalex.org/W2028665553","https://openalex.org/W4230315250","https://openalex.org/W2086519370","https://openalex.org/W2087343574"],"abstract_inverted_index":{"Existing":[0],"molecular":[1,18,27,38,60,70,92,101,128,140],"property":[2,39,61],"prediction":[3],"methods":[4],"based":[5,120],"on":[6,121,150],"deep":[7],"learning":[8],"ignore":[9],"the":[10,14,21,35,43,64,69,84,88,100,106,113,133,151],"generalization":[11,85],"ability":[12,86],"of":[13,17,24,26,37,68,87,91],"nonlinear":[15,89],"representation":[16,90],"features":[19],"and":[20,110,132],"reasonable":[22],"assignment":[23],"weights":[25,134],"features,":[28,131],"making":[29],"it":[30],"difficult":[31],"to":[32,104,126],"further":[33],"improve":[34,83],"accuracy":[36],"prediction.":[40,62],"To":[41],"solve":[42,105],"above":[44],"problems,":[45],"an":[46],"end-to-end":[47],"double-head":[48,122],"transformer":[49,119],"neural":[50],"network":[51,96],"(DHTNN)":[52],"is":[53,97,124],"proposed":[54],"in":[55,99],"this":[56],"paper":[57],"for":[58,138],"high-precision":[59],"For":[63],"data":[65],"distribution":[66],"characteristics":[67],"dataset,":[71,155],"DHTNN":[72],"specially":[73],"designs":[74],"a":[75],"new":[76],"activation":[77],"function,":[78],"beaf,":[79],"which":[80,147],"can":[81,115],"greatly":[82],"features.":[93],"A":[94],"residual":[95],"introduced":[98],"encoding":[102],"part":[103],"gradient":[107],"explosion":[108],"problem":[109],"ensure":[111],"that":[112],"model":[114],"converge":[116],"quickly.":[117],"The":[118],"attention":[123],"used":[125],"extract":[127],"intrinsic":[129],"detail":[130],"are":[135],"reasonably":[136],"assigned":[137],"predicting":[139],"properties":[141],"with":[142],"high":[143],"accuracy.":[144],"Our":[145],"model,":[146],"was":[148],"tested":[149],"MoleculeNet":[152],"[1]":[153],"benchmark":[154],"showed":[156],"significant":[157],"performance":[158],"improvements":[159],"over":[160],"other":[161],"state-of-the-art":[162],"methods.":[163]},"counts_by_year":[{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":3}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
