{"id":"https://openalex.org/W7153300505","doi":"https://doi.org/10.1186/s12859-026-06409-z","title":"Molecular contrastive learning with graph attention network (MoCL-GAT) for enhanced molecular representation","display_name":"Molecular contrastive learning with graph attention network (MoCL-GAT) for enhanced molecular representation","publication_year":2026,"publication_date":"2026-04-09","ids":{"openalex":"https://openalex.org/W7153300505","doi":"https://doi.org/10.1186/s12859-026-06409-z","pmid":"https://pubmed.ncbi.nlm.nih.gov/41963784"},"language":"en","primary_location":{"id":"doi:10.1186/s12859-026-06409-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-026-06409-z","pdf_url":null,"source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1186/s12859-026-06409-z","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5073965986","display_name":"Alperen Dalk\u0131ran","orcid":"https://orcid.org/0000-0002-4243-7281"},"institutions":[{"id":"https://openalex.org/I201799495","display_name":"Middle East Technical University","ror":"https://ror.org/014weej12","country_code":"TR","type":"education","lineage":["https://openalex.org/I201799495"]},{"id":"https://openalex.org/I50379099","display_name":"Adana Science and Technology University","ror":"https://ror.org/013z3yn41","country_code":"TR","type":"education","lineage":["https://openalex.org/I50379099"]},{"id":"https://openalex.org/I98677209","display_name":"University of Edinburgh","ror":"https://ror.org/01nrxwf90","country_code":"GB","type":"education","lineage":["https://openalex.org/I98677209"]}],"countries":["GB","TR"],"is_corresponding":true,"raw_author_name":"Alperen Dalk\u0131ran","raw_affiliation_strings":["Department of Computer Engineering, Adana Alparslan T\u00fcrke\u015f Science and Technology University, 01250, Adana, Turkey. dalkiran@ceng.metu.edu.tr","Department of Computer Engineering, Middle East Technical University, 06800, Ankara, Turkey. dalkiran@ceng.metu.edu.tr","School of Informatics, University of Edinburgh, Edinburgh, United Kingdom. dalkiran@ceng.metu.edu.tr"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Engineering, Adana Alparslan T\u00fcrke\u015f Science and Technology University, 01250, Adana, Turkey. dalkiran@ceng.metu.edu.tr","institution_ids":["https://openalex.org/I50379099"]},{"raw_affiliation_string":"Department of Computer Engineering, Middle East Technical University, 06800, Ankara, Turkey. dalkiran@ceng.metu.edu.tr","institution_ids":["https://openalex.org/I201799495"]},{"raw_affiliation_string":"School of Informatics, University of Edinburgh, Edinburgh, United Kingdom. dalkiran@ceng.metu.edu.tr","institution_ids":["https://openalex.org/I98677209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082878067","display_name":"Ahmet S\u00fcreyya Rifaio\u011flu","orcid":"https://orcid.org/0000-0001-6717-4767"},"institutions":[{"id":"https://openalex.org/I223822909","display_name":"Heidelberg University","ror":"https://ror.org/038t36y30","country_code":"DE","type":"education","lineage":["https://openalex.org/I223822909"]},{"id":"https://openalex.org/I2802164966","display_name":"University Hospital Heidelberg","ror":"https://ror.org/013czdx64","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I2802164966"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ahmet Sureyya Rifaioglu","raw_affiliation_strings":["Faculty of Medicine, and Heidelberg University Hospital, Institute for Computational Biomedicine, Heidelberg University, Heidelberg, Germany"],"raw_orcid":"https://orcid.org/0000-0001-6717-4767","affiliations":[{"raw_affiliation_string":"Faculty of Medicine, and Heidelberg University Hospital, Institute for Computational Biomedicine, Heidelberg University, Heidelberg, Germany","institution_ids":["https://openalex.org/I2802164966","https://openalex.org/I223822909"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037440533","display_name":"Reng\u00fcl \u00c7etin-Atalay","orcid":"https://orcid.org/0000-0003-2408-6606"},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rengul Cetin-Atalay","raw_affiliation_strings":["Department of Medicine, Section of Pulmonary and Critical Care Medicine, The University of Chicago, Chicago, IL, 60637, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicine, Section of Pulmonary and Critical Care Medicine, The University of Chicago, Chicago, IL, 60637, USA","institution_ids":["https://openalex.org/I40347166"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037079774","display_name":"Aybar C. Acar","orcid":"https://orcid.org/0000-0001-5694-8675"},"institutions":[{"id":"https://openalex.org/I201799495","display_name":"Middle East Technical University","ror":"https://ror.org/014weej12","country_code":"TR","type":"education","lineage":["https://openalex.org/I201799495"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Aybar C. Acar","raw_affiliation_strings":["Cancer Systems Biology Laboratory (KanSiL), Graduate School of Informatics, Middle East Technical University, 06800, Ankara, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cancer Systems Biology Laboratory (KanSiL), Graduate School of Informatics, Middle East Technical University, 06800, Ankara, Turkey","institution_ids":["https://openalex.org/I201799495"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5133347833","display_name":"Tunca Do\u011fan","orcid":null},"institutions":[{"id":"https://openalex.org/I66514158","display_name":"Hacettepe University","ror":"https://ror.org/04kwvgz42","country_code":"TR","type":"education","lineage":["https://openalex.org/I66514158"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Tunca Do\u011fan","raw_affiliation_strings":["Biological Data Science Lab, Department of Computer Engineering, Hacettepe University, 06800, Ankara, Turkey","Department of Bioinformatics, Graduate School of Health Sciences, Hacettepe University, 06800, Ankara, Turkey","Deptartment of Health Informatics, Institute of Informatics, Hacettepe University, 06800, Ankara, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biological Data Science Lab, Department of Computer Engineering, Hacettepe University, 06800, Ankara, Turkey","institution_ids":["https://openalex.org/I66514158"]},{"raw_affiliation_string":"Department of Bioinformatics, Graduate School of Health Sciences, Hacettepe University, 06800, Ankara, Turkey","institution_ids":["https://openalex.org/I66514158"]},{"raw_affiliation_string":"Deptartment of Health Informatics, Institute of Informatics, Hacettepe University, 06800, Ankara, Turkey","institution_ids":["https://openalex.org/I66514158"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5133389099","display_name":"M. Volkan Atalay","orcid":null},"institutions":[{"id":"https://openalex.org/I1925986","display_name":"Loyola University Chicago","ror":"https://ror.org/04b6x2g63","country_code":"US","type":"education","lineage":["https://openalex.org/I1925986"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"M. Volkan Atalay","raw_affiliation_strings":["Department of Information Systems and Supply Chain Management, Loyola University Chicago, Chicago, IL, 60611, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Information Systems and Supply Chain Management, Loyola University Chicago, Chicago, IL, 60611, USA","institution_ids":["https://openalex.org/I1925986"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5073965986"],"corresponding_institution_ids":["https://openalex.org/I201799495","https://openalex.org/I50379099","https://openalex.org/I98677209"],"apc_list":{"value":1690,"currency":"GBP","value_usd":2072},"apc_paid":{"value":1690,"currency":"GBP","value_usd":2072},"fwci":13.2426,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.98431034,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":97},"biblio":{"volume":"27","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7684999704360962,"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":0.7684999704360962,"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":0.12960000336170197,"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/T11273","display_name":"Advanced Graph Neural Networks","score":0.031199999153614044,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.859000027179718},{"id":"https://openalex.org/keywords/multi-task-learning","display_name":"Multi-task learning","score":0.5903000235557556},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5321000218391418},{"id":"https://openalex.org/keywords/feature-learning","display_name":"Feature learning","score":0.519599974155426},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.5054000020027161},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5005999803543091},{"id":"https://openalex.org/keywords/focus","display_name":"Focus (optics)","score":0.4260999858379364},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4004000127315521}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.859000027179718},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7871000170707703},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.607200026512146},{"id":"https://openalex.org/C28006648","wikidata":"https://www.wikidata.org/wiki/Q6934509","display_name":"Multi-task learning","level":3,"score":0.5903000235557556},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5734999775886536},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5321000218391418},{"id":"https://openalex.org/C59404180","wikidata":"https://www.wikidata.org/wiki/Q17013334","display_name":"Feature learning","level":2,"score":0.519599974155426},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.5054000020027161},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5005999803543091},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.4260999858379364},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4004000127315521},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.397599995136261},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.36970001459121704},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.3634999990463257},{"id":"https://openalex.org/C150899416","wikidata":"https://www.wikidata.org/wiki/Q1820378","display_name":"Transfer of learning","level":2,"score":0.3393999934196472},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.33559998869895935},{"id":"https://openalex.org/C204321447","wikidata":"https://www.wikidata.org/wiki/Q30642","display_name":"Natural language processing","level":1,"score":0.33550000190734863},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.3109999895095825},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.28459998965263367},{"id":"https://openalex.org/C2993807640","wikidata":"https://www.wikidata.org/wiki/Q103709453","display_name":"Attention network","level":2,"score":0.2743000090122223},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.257099986076355},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2556999921798706}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069553","descriptor_name":"Supervised Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098410","descriptor_name":"Transfer Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098422","descriptor_name":"Graph Neural Networks","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1186/s12859-026-06409-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-026-06409-z","pdf_url":null,"source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},{"id":"pmid:41963784","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41963784","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":"BMC bioinformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:2f9b7bdf71764f92b498741db5751a19","is_oa":true,"landing_page_url":"https://doaj.org/article/2f9b7bdf71764f92b498741db5751a19","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"BMC Bioinformatics, Vol 27, Iss 1 (2026)","raw_type":"article"},{"id":"pmh:oai:https://open.metu.edu.tr:11511/119657","is_oa":false,"landing_page_url":"https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=105039421914&origin=inward","pdf_url":null,"source":{"id":"https://openalex.org/S4306402495","display_name":"OpenMETU (Middle East Technical University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I201799495","host_organization_name":"Middle East Technical University","host_organization_lineage":["https://openalex.org/I201799495"],"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":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13185379","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13185379/","pdf_url":null,"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"BMC Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s12859-026-06409-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-026-06409-z","pdf_url":null,"source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5261431932449341,"id":"https://metadata.un.org/sdg/4","display_name":"Quality Education"}],"awards":[{"id":"https://openalex.org/G8565952688","display_name":"Az Biyoaktif Bile\u015fik Verisi Olan Proteinlere Kar\u015f\u0131 Sanal Tarama I\u00e7in Derin \u00d6\u011frenme Modelleri (Azderin)","funder_award_id":"121E208","funder_id":"https://openalex.org/F4320322626","funder_display_name":"T\u00fcrkiye Bilimsel ve Teknolojik Ara\u015ft\u0131rma Kurumu"}],"funders":[{"id":"https://openalex.org/F4320322626","display_name":"T\u00fcrkiye Bilimsel ve Teknolojik Ara\u015ft\u0131rma Kurumu","ror":"https://ror.org/04w9kkr77"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W2096541451","https://openalex.org/W2160592148","https://openalex.org/W2594183968","https://openalex.org/W2775714759","https://openalex.org/W2886544065","https://openalex.org/W2962876364","https://openalex.org/W2965373594","https://openalex.org/W2999554466","https://openalex.org/W3005552578","https://openalex.org/W3035725276","https://openalex.org/W3109892317","https://openalex.org/W3201083857","https://openalex.org/W3206711231","https://openalex.org/W4213077304","https://openalex.org/W4214868967","https://openalex.org/W4221151574","https://openalex.org/W4282017563","https://openalex.org/W4288419263","https://openalex.org/W4295312788","https://openalex.org/W4297632148","https://openalex.org/W4297733535","https://openalex.org/W4297808394","https://openalex.org/W4379184641","https://openalex.org/W4382631594","https://openalex.org/W4404387675","https://openalex.org/W4411759572"],"related_works":[],"abstract_inverted_index":{"BACKGROUND:":[0],"Learning":[1],"the":[2,16,24,184],"representation":[3],"of":[4,18,26,153,164,186],"molecules":[5],"is":[6,12,118,217],"crucial":[7],"for":[8,166,170,208,215],"drug":[9],"discovery":[10],"but":[11,59],"often":[13],"hindered":[14],"by":[15,38,78,113],"scarcity":[17],"labeled":[19],"experimental":[20],"data,":[21],"which":[22],"limits":[23],"performance":[25,144],"supervised":[27],"machine":[28],"learning":[29,33,49,80],"models.":[30],"While":[31],"self-supervised":[32],"(SSL)":[34],"offers":[35],"a":[36,66,87,100,114],"solution":[37],"leveraging":[39],"vast":[40],"unlabeled":[41],"chemical":[42,97],"databases,":[43],"many":[44],"existing":[45],"methods":[46],"focus":[47],"on":[48,91,131,138,145,155,159,220],"from":[50,81,181],"either":[51],"local":[52,88],"structural":[53],"information":[54],"or":[55],"global":[56,101],"molecular":[57,92,107,127,146],"properties,":[58],"not":[60],"both":[61],"simultaneously.":[62],"We":[63],"introduce":[64],"MoCL-GAT,":[65],"novel":[67],"contrastive":[68,89],"and":[69,125,157,161,168,176,199,205],"transfer":[70],"learning-based":[71],"SSL":[72],"framework":[73],"that":[74,192],"addresses":[75],"this":[76],"gap":[77],"simultaneously":[79],"two":[82],"complementary":[83],"objectives.":[84],"It":[85,141],"combines":[86],"task":[90,103],"subgraphs":[93],"to":[94,104,120],"capture":[95],"fine-grained":[96],"environments":[98],"with":[99,150],"predictive":[102],"learn":[105],"holistic":[106],"descriptors.":[108],"This":[109],"dual-objective":[110,194],"approach,":[111],"powered":[112],"Graph":[115],"Attention":[116],"Network,":[117],"designed":[119],"create":[121],"more":[122,203],"robust,":[123],"versatile,":[124],"transferable":[126,200],"representations.":[128],"RESULTS:":[129],"Pre-trained":[130],"1.9":[132],"million":[133],"compounds,":[134],"MoCL-GAT":[135,216],"was":[136],"fine-tuned":[137,173],"diverse":[139],"benchmarks.":[140],"achieved":[142],"state-of-the-art":[143],"property":[147],"prediction":[148],"tasks,":[149],"an":[151],"AUROC":[152],"0.928":[154],"BBBP":[156],"0.768":[158],"SIDER,":[160],"top-ranking":[162],"RMSEs":[163],"0.570":[165],"ESOL":[167],"1.818":[169],"FreeSolv.":[171],"Critically,":[172],"models":[174,179],"consistently":[175],"significantly":[177],"outperformed":[178],"trained":[180],"scratch,":[182],"confirming":[183],"value":[185],"pre-training.":[187],"CONCLUSIONS:":[188],"These":[189],"results":[190],"validate":[191],"MoCL-GAT's":[193],"approach":[195],"learns":[196],"highly":[197],"effective":[198],"representations,":[201],"enabling":[202],"accurate":[204],"data-efficient":[206],"predictions":[207],"key":[209],"cheminformatics":[210],"challenges.":[211],"The":[212],"source":[213],"code":[214],"publicly":[218],"available":[219],"Zenodo":[221],"at":[222],"https://doi.org/10.5281/zenodo.16927285":[223],".":[224]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-06-29T08:53:18.405633","created_date":"2026-04-11T00:00:00"}