{"id":"https://openalex.org/W4410217863","doi":"https://doi.org/10.1021/acs.jcim.5c00436","title":"Triview Molecular Representation Learning Combined with Multitask Optimization for Enhanced Molecular Property Prediction","display_name":"Triview Molecular Representation Learning Combined with Multitask Optimization for Enhanced Molecular Property Prediction","publication_year":2025,"publication_date":"2025-05-09","ids":{"openalex":"https://openalex.org/W4410217863","doi":"https://doi.org/10.1021/acs.jcim.5c00436","pmid":"https://pubmed.ncbi.nlm.nih.gov/40343762"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00436","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00436","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5024731564","display_name":"Xianjun Han","orcid":"https://orcid.org/0000-0001-7674-1428"},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xianjun Han","raw_affiliation_strings":["School of Computer Science and Technology, Anhui University, Jiulong Road 111, Hefei 230601, Anhui, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, Anhui University, Jiulong Road 111, Hefei 230601, Anhui, China","institution_ids":["https://openalex.org/I143868143"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Junxiang Cai","orcid":null},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Junxiang Cai","raw_affiliation_strings":["School of Computer Science and Technology, Anhui University, Jiulong Road 111, Hefei 230601, Anhui, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, Anhui University, Jiulong Road 111, Hefei 230601, Anhui, China","institution_ids":["https://openalex.org/I143868143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104245108","display_name":"Can Bai","orcid":null},"institutions":[{"id":"https://openalex.org/I253932293","display_name":"Anhui University of Traditional Chinese Medicine","ror":"https://ror.org/0139j4p80","country_code":"CN","type":"education","lineage":["https://openalex.org/I253932293"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Can Bai","raw_affiliation_strings":["College of Acupuncture and Tuina, Anhui University of Chinese Medicine, Longzihu Road 350, Hefei 230012, Anhui, China"],"raw_orcid":"https://orcid.org/0009-0000-5941-2083","affiliations":[{"raw_affiliation_string":"College of Acupuncture and Tuina, Anhui University of Chinese Medicine, Longzihu Road 350, Hefei 230012, Anhui, China","institution_ids":["https://openalex.org/I253932293"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100632711","display_name":"Zijian Wu","orcid":null},"institutions":[{"id":"https://openalex.org/I253932293","display_name":"Anhui University of Traditional Chinese Medicine","ror":"https://ror.org/0139j4p80","country_code":"CN","type":"education","lineage":["https://openalex.org/I253932293"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zijian Wu","raw_affiliation_strings":["College of Acupuncture and Tuina, Anhui University of Chinese Medicine, Longzihu Road 350, Hefei 230012, Anhui, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Acupuncture and Tuina, Anhui University of Chinese Medicine, Longzihu Road 350, Hefei 230012, Anhui, China","institution_ids":["https://openalex.org/I253932293"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5104245108"],"corresponding_institution_ids":["https://openalex.org/I253932293"],"apc_list":null,"apc_paid":null,"fwci":2.6561,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.90405135,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":"65","issue":"10","first_page":"5163","last_page":"5175"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9994000196456909,"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":0.9937999844551086,"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/property","display_name":"Property (philosophy)","score":0.6995686292648315},{"id":"https://openalex.org/keywords/multi-task-learning","display_name":"Multi-task learning","score":0.6663604378700256},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.644038200378418},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5821611881256104},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.49210160970687866},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.420968234539032},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.260128378868103},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1130954921245575}],"concepts":[{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6995686292648315},{"id":"https://openalex.org/C28006648","wikidata":"https://www.wikidata.org/wiki/Q6934509","display_name":"Multi-task learning","level":3,"score":0.6663604378700256},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.644038200378418},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5821611881256104},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.49210160970687866},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.420968234539032},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.260128378868103},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1130954921245575},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"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/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"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/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00436","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00436","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:40343762","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40343762","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1738019091","https://openalex.org/W2290847742","https://openalex.org/W2612690371","https://openalex.org/W2962858109","https://openalex.org/W2962876364","https://openalex.org/W2964015378","https://openalex.org/W2965373594","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2990138404","https://openalex.org/W3005552578","https://openalex.org/W3035649237","https://openalex.org/W3082081167","https://openalex.org/W3093934881","https://openalex.org/W3094060150","https://openalex.org/W3100157108","https://openalex.org/W3114291043","https://openalex.org/W3168867926","https://openalex.org/W3176693948","https://openalex.org/W4210929766","https://openalex.org/W4214868967","https://openalex.org/W4297179162","https://openalex.org/W4297730588","https://openalex.org/W4306353050","https://openalex.org/W4309218736","https://openalex.org/W4310283135","https://openalex.org/W4323057981","https://openalex.org/W4379880150","https://openalex.org/W4385567824","https://openalex.org/W4385858237","https://openalex.org/W4386076668","https://openalex.org/W4386168831","https://openalex.org/W4389326242","https://openalex.org/W4391901264","https://openalex.org/W4391967369","https://openalex.org/W4392886449","https://openalex.org/W4394866661","https://openalex.org/W4398174014","https://openalex.org/W4400238700","https://openalex.org/W4402322935","https://openalex.org/W4402660142"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4387369504","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W3107602296","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"In":[0],"molecular":[1,14,38,50,91,100,105,107,110,194],"property":[2,195],"prediction":[3,179,196],"tasks,":[4,153],"most":[5],"methods":[6,54],"rely":[7],"on":[8],"single-view":[9],"representations,":[10,92],"such":[11,34],"as":[12,35],"simplified":[13],"input":[15],"line":[16],"entry":[17],"system":[18],"(SMILES)":[19],"strings.":[20],"Some":[21],"scholars":[22],"have":[23,42],"attempted":[24],"to":[25,82,117,133,174],"combine":[26],"two":[27],"graphical":[28,47,120],"views":[29,48,121],"for":[30,49,65,75,171],"joint":[31],"representation":[32,101],"purposes,":[33],"SMILES":[36],"and":[37,61,80,109,129,150,158,191],"graphs,":[39,108],"but":[40],"few":[41],"utilized":[43],"three":[44,114,119],"or":[45],"more":[46],"representation.":[51],"Additionally,":[52],"these":[53,135],"typically":[55],"extract":[56,118],"features":[57,125],"through":[58],"pretraining":[59],"models":[60],"then":[62],"fine-tune":[63],"them":[64],"specific":[66,172],"tasks.":[67,88],"This":[68],"type":[69],"of":[70,122,161,193],"approach":[71],"is":[72],"not":[73],"suitable":[74],"tasks":[76,173],"with":[77],"limited":[78],"data":[79,200],"fails":[81],"fully":[83],"leverage":[84],"the":[85,123,147,156,162,177,189],"correlations":[86,151],"between":[87,152],"To":[89],"improve":[90,176],"we":[93,138,165],"propose":[94],"a":[95,127,140],"method":[96,187],"that":[97,144,185],"integrates":[98],"traditional":[99],"learning":[102,132],"by":[103],"combining":[104],"sequences,":[106],"images.":[111],"We":[112],"design":[113],"different":[115],"encoders":[116],"same":[124],"from":[126],"molecule":[128],"use":[130,166],"contrastive":[131],"align":[134],"views.":[136],"Moreover,":[137],"adopt":[139],"multitask":[141],"optimization":[142],"strategy":[143],"effectively":[145],"utilizes":[146],"shared":[148],"information":[149],"thereby":[154],"improving":[155],"generalizability":[157],"predictive":[159],"performance":[160],"model.":[163],"Finally,":[164],"low-rank":[167],"adaptation":[168],"(LoRA)":[169],"fine-tuning":[170],"further":[175],"output":[178],"results.":[180],"The":[181],"experimental":[182],"results":[183],"show":[184],"this":[186],"enhances":[188],"accuracy":[190],"robustness":[192],"across":[197],"multiple":[198],"benchmark":[199],"sets.":[201]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
