{"id":"https://openalex.org/W3179111421","doi":"https://doi.org/10.1093/bib/bbab109","title":"An effective self-supervised framework for learning expressive molecular global representations to drug discovery","display_name":"An effective self-supervised framework for learning expressive molecular global representations to drug discovery","publication_year":2021,"publication_date":"2021-03-12","ids":{"openalex":"https://openalex.org/W3179111421","doi":"https://doi.org/10.1093/bib/bbab109","mag":"3179111421","pmid":"https://pubmed.ncbi.nlm.nih.gov/33940598"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbab109","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbab109","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","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/A5036428356","display_name":"Pengyong Li","orcid":"https://orcid.org/0000-0001-5971-046X"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Pengyong Li","raw_affiliation_strings":["Department of Biomedical Engineering at Tsinghua University, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering at Tsinghua University, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100384782","display_name":"Jun Wang","orcid":"https://orcid.org/0000-0002-6710-9823"},"institutions":[{"id":"https://openalex.org/I4210164898","display_name":"Beijing Chaoyang Emergency Medical Center","ror":"https://ror.org/05anb7a53","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210164898"]},{"id":"https://openalex.org/I4401726822","display_name":"Ping An (China)","ror":"https://ror.org/004yv2z91","country_code":null,"type":"company","lineage":["https://openalex.org/I4401726822"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jun Wang","raw_affiliation_strings":["Ping An Healthcare Technology, Chaoyang, 100027 Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ping An Healthcare Technology, Chaoyang, 100027 Beijing, China","institution_ids":["https://openalex.org/I4210164898","https://openalex.org/I4401726822"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027724689","display_name":"Yixuan Qiao","orcid":null},"institutions":[{"id":"https://openalex.org/I37796252","display_name":"Beijing University of Technology","ror":"https://ror.org/037b1pp87","country_code":"CN","type":"education","lineage":["https://openalex.org/I37796252"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yixuan Qiao","raw_affiliation_strings":["Operations Research and Cybernetics at Beijing University of Technology, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Operations Research and Cybernetics at Beijing University of Technology, China","institution_ids":["https://openalex.org/I37796252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100353673","display_name":"Hao Chen","orcid":"https://orcid.org/0009-0001-6480-7976"},"institutions":[{"id":"https://openalex.org/I37796252","display_name":"Beijing University of Technology","ror":"https://ror.org/037b1pp87","country_code":"CN","type":"education","lineage":["https://openalex.org/I37796252"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Chen","raw_affiliation_strings":["Cybernetics at Beijing University of Technology, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cybernetics at Beijing University of Technology, China","institution_ids":["https://openalex.org/I37796252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075213847","display_name":"Yihuan Yu","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yihuan Yu","raw_affiliation_strings":["Beijing University of Biomedical Engineering, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing University of Biomedical Engineering, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037785133","display_name":"Xiaojun Yao","orcid":"https://orcid.org/0000-0002-8974-0173"},"institutions":[{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaojun Yao","raw_affiliation_strings":["Analytical Chemistry and Chemoinformatics at Lanzhou University, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Analytical Chemistry and Chemoinformatics at Lanzhou University, China","institution_ids":["https://openalex.org/I76214153"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100362398","display_name":"Peng Gao","orcid":"https://orcid.org/0000-0002-1290-6972"},"institutions":[{"id":"https://openalex.org/I4210164898","display_name":"Beijing Chaoyang Emergency Medical Center","ror":"https://ror.org/05anb7a53","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210164898"]},{"id":"https://openalex.org/I4401726822","display_name":"Ping An (China)","ror":"https://ror.org/004yv2z91","country_code":null,"type":"company","lineage":["https://openalex.org/I4401726822"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Peng Gao","raw_affiliation_strings":["Ping An Healthcare Technology, Chaoyang, 100027 Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ping An Healthcare Technology, Chaoyang, 100027 Beijing, China","institution_ids":["https://openalex.org/I4210164898","https://openalex.org/I4401726822"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023775139","display_name":"Guotong Xie","orcid":"https://orcid.org/0000-0002-2772-8961"},"institutions":[{"id":"https://openalex.org/I4210164898","display_name":"Beijing Chaoyang Emergency Medical Center","ror":"https://ror.org/05anb7a53","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210164898"]},{"id":"https://openalex.org/I4401726822","display_name":"Ping An (China)","ror":"https://ror.org/004yv2z91","country_code":null,"type":"company","lineage":["https://openalex.org/I4401726822"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Guotong Xie","raw_affiliation_strings":["Ping An Healthcare Technology, Chaoyang, 100027 Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ping An Healthcare Technology, Chaoyang, 100027 Beijing, China","institution_ids":["https://openalex.org/I4210164898","https://openalex.org/I4401726822"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013759262","display_name":"Sen Song","orcid":"https://orcid.org/0000-0001-5587-0730"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Sen Song","raw_affiliation_strings":["Tsinghua Laboratory of Brain and Intelligence and Department of Biomedical Engineering, Tsinghua University, Haidian, 100084 Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua Laboratory of Brain and Intelligence and Department of Biomedical Engineering, Tsinghua University, Haidian, 100084 Beijing, China","institution_ids":["https://openalex.org/I99065089"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5013759262","https://openalex.org/A5023775139","https://openalex.org/A5100384782"],"corresponding_institution_ids":["https://openalex.org/I4210164898","https://openalex.org/I4401726822","https://openalex.org/I99065089"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":13.1876,"has_fulltext":false,"cited_by_count":153,"citation_normalized_percentile":{"value":0.99144503,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"22","issue":"6","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":1.0,"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":1.0,"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":0.9993000030517578,"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":0.9883000254631042,"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/computer-science","display_name":"Computer science","score":0.7634053826332092},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6420457363128662},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5817806720733643},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5816456079483032},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.48733553290367126},{"id":"https://openalex.org/keywords/labeled-data","display_name":"Labeled data","score":0.4449719786643982},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.4344083368778229},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.42270731925964355},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.4157811999320984},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.41285330057144165},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.18536370992660522},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1067337691783905}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7634053826332092},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6420457363128662},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5817806720733643},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5816456079483032},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.48733553290367126},{"id":"https://openalex.org/C2776145971","wikidata":"https://www.wikidata.org/wiki/Q30673951","display_name":"Labeled data","level":2,"score":0.4449719786643982},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.4344083368778229},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.42270731925964355},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.4157811999320984},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.41285330057144165},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.18536370992660522},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1067337691783905},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"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/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"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/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016503","descriptor_name":"Drug Delivery Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016503","descriptor_name":"Drug Delivery Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016503","descriptor_name":"Drug Delivery Systems","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},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1093/bib/bbab109","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbab109","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:33940598","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33940598","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":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:/ir.lzu.edu.cn/:262010/480862","is_oa":false,"landing_page_url":"https://ir.lzu.edu.cn/handle/262010/480862","pdf_url":null,"source":{"id":"https://openalex.org/S4406923049","display_name":"Lanzhou University Institutional Repository","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"No poverty","id":"https://metadata.un.org/sdg/1","score":0.5299999713897705}],"awards":[{"id":"https://openalex.org/G7861851748","display_name":"\u901a\u7528\u7c7b\u8111\u8ba1\u7b97\u67b6\u6784\u6a21\u578b\u4e0e\u65b9\u6cd5\u7814\u7a76","funder_award_id":"61836004","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"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":88,"referenced_works":["https://openalex.org/W1517663068","https://openalex.org/W1757990252","https://openalex.org/W1975147762","https://openalex.org/W1984853301","https://openalex.org/W1988037271","https://openalex.org/W2033757486","https://openalex.org/W2033906815","https://openalex.org/W2051224630","https://openalex.org/W2085732173","https://openalex.org/W2091439417","https://openalex.org/W2096541451","https://openalex.org/W2097732278","https://openalex.org/W2107183338","https://openalex.org/W2112411768","https://openalex.org/W2119002393","https://openalex.org/W2163605009","https://openalex.org/W2268755124","https://openalex.org/W2290847742","https://openalex.org/W2327127510","https://openalex.org/W2512660405","https://openalex.org/W2529996553","https://openalex.org/W2592742128","https://openalex.org/W2594183968","https://openalex.org/W2606780347","https://openalex.org/W2612690371","https://openalex.org/W2624431344","https://openalex.org/W2726670313","https://openalex.org/W2777416523","https://openalex.org/W2786672974","https://openalex.org/W2802200505","https://openalex.org/W2809595040","https://openalex.org/W2860192827","https://openalex.org/W2889321024","https://openalex.org/W2896457183","https://openalex.org/W2899663614","https://openalex.org/W2901476322","https://openalex.org/W2911954305","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2972737141","https://openalex.org/W2973114758","https://openalex.org/W2986232138","https://openalex.org/W2987522751","https://openalex.org/W2990138404","https://openalex.org/W2996604169","https://openalex.org/W2997021962","https://openalex.org/W2997159096","https://openalex.org/W3005552578","https://openalex.org/W3012012790","https://openalex.org/W3016025838","https://openalex.org/W3035524453","https://openalex.org/W3036446966","https://openalex.org/W3042770487","https://openalex.org/W3084084616","https://openalex.org/W3088999551","https://openalex.org/W3093934881","https://openalex.org/W3095617312","https://openalex.org/W3095883070","https://openalex.org/W3098269892","https://openalex.org/W3099152386","https://openalex.org/W3099375322","https://openalex.org/W3100157108","https://openalex.org/W3100545487","https://openalex.org/W3101620381","https://openalex.org/W4246205162","https://openalex.org/W4288275971","https://openalex.org/W4292779060","https://openalex.org/W4294558607","https://openalex.org/W4301409532","https://openalex.org/W6674387193","https://openalex.org/W6684191040","https://openalex.org/W6736685754","https://openalex.org/W6739901393","https://openalex.org/W6748816842","https://openalex.org/W6755207826","https://openalex.org/W6755977528","https://openalex.org/W6756816090","https://openalex.org/W6766070315","https://openalex.org/W6766156693","https://openalex.org/W6767582755","https://openalex.org/W6770131888","https://openalex.org/W6770257887","https://openalex.org/W6770717842","https://openalex.org/W6771899522","https://openalex.org/W6772452955","https://openalex.org/W6778883912","https://openalex.org/W6784526300","https://openalex.org/W6784734818"],"related_works":["https://openalex.org/W2378211422","https://openalex.org/W4321353415","https://openalex.org/W2745001401","https://openalex.org/W2130974462","https://openalex.org/W2028665553","https://openalex.org/W2086519370","https://openalex.org/W4246352526","https://openalex.org/W2121910908","https://openalex.org/W915438175","https://openalex.org/W4230315250"],"abstract_inverted_index":{"How":[0],"to":[1,111,127,160],"produce":[2,112],"expressive":[3],"molecular":[4,27,50,60,75,140,164],"representations":[5,61],"is":[6],"a":[7,22,48,70,132],"fundamental":[8],"challenge":[9],"in":[10,155,166],"artificial":[11],"intelligence-driven":[12],"drug":[13,136,168],"discovery.":[14],"Graph":[15],"neural":[16],"network":[17],"(GNN)":[18],"has":[19,157],"emerged":[20],"as":[21],"powerful":[23,71],"technique":[24],"for":[25,73,85,131],"modeling":[26],"data.":[28],"However,":[29],"previous":[30],"supervised":[31],"approaches":[32],"usually":[33],"suffer":[34],"from":[35,62],"the":[36,87,91,158,167],"scarcity":[37],"of":[38,135],"labeled":[39],"data":[40],"and":[41,79,93,145],"poor":[42],"generalization":[43],"capability.":[44],"Here,":[45],"we":[46,68,102],"propose":[47],"novel":[49],"pre-training":[51,86,96],"graph-based":[52],"deep":[53],"learning":[54],"framework,":[55],"named":[56,77],"MPG,":[57,67],"that":[58,104],"learns":[59],"large-scale":[63],"unlabeled":[64,100],"molecules.":[65],"In":[66],"proposed":[69],"GNN":[72],"modelling":[74],"graph":[76],"MolGNet,":[78],"designed":[80],"an":[81,162],"effective":[82],"self-supervised":[83],"strategy":[84],"model":[88],"at":[89],"both":[90],"node":[92],"graph-level.":[94],"After":[95],"on":[97,148],"11":[98],"million":[99],"molecules,":[101],"revealed":[103],"MolGNet":[105,117,154],"can":[106,118],"capture":[107],"valuable":[108],"chemical":[109],"insights":[110],"interpretable":[113],"representation.":[114],"The":[115,152],"pre-trained":[116,153],"be":[119],"fine-tuned":[120],"with":[121],"just":[122],"one":[123],"additional":[124],"output":[125],"layer":[126],"create":[128],"state-of-the-art":[129],"models":[130],"wide":[133],"range":[134],"discovery":[137,169],"tasks,":[138],"including":[139],"properties":[141],"prediction,":[142],"drug-drug":[143],"interaction":[144],"drug-target":[146],"interaction,":[147],"14":[149],"benchmark":[150],"datasets.":[151],"MPG":[156],"potential":[159],"become":[161],"advanced":[163],"encoder":[165],"pipeline.":[170]},"counts_by_year":[{"year":2026,"cited_by_count":17},{"year":2025,"cited_by_count":36},{"year":2024,"cited_by_count":32},{"year":2023,"cited_by_count":35},{"year":2022,"cited_by_count":30},{"year":2021,"cited_by_count":3}],"updated_date":"2026-07-19T07:52:34.831488","created_date":"2025-10-10T00:00:00"}
