{"id":"https://openalex.org/W4415372965","doi":"https://doi.org/10.1002/cpe.70341","title":"GTCExplainer: Interpretable Graph Convolutional Networks for Molecular Activity Prediction","display_name":"GTCExplainer: Interpretable Graph Convolutional Networks for Molecular Activity Prediction","publication_year":2025,"publication_date":"2025-10-20","ids":{"openalex":"https://openalex.org/W4415372965","doi":"https://doi.org/10.1002/cpe.70341"},"language":"en","primary_location":{"id":"doi:10.1002/cpe.70341","is_oa":false,"landing_page_url":"https://doi.org/10.1002/cpe.70341","pdf_url":null,"source":{"id":"https://openalex.org/S11065456","display_name":"Concurrency and Computation Practice and Experience","issn_l":"1532-0626","issn":["1532-0626","1532-0634"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Concurrency and Computation: Practice and Experience","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5101485989","display_name":"Jun Xiao","orcid":"https://orcid.org/0000-0002-6142-9914"},"institutions":[{"id":"https://openalex.org/I80143920","display_name":"Shandong University of Science and Technology","ror":"https://ror.org/04gtjhw98","country_code":"CN","type":"education","lineage":["https://openalex.org/I80143920"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jun Xiao","raw_affiliation_strings":["College of Computer Science and Technology Qingdao University  Shandong China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology Qingdao University  Shandong China","institution_ids":["https://openalex.org/I80143920"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103131985","display_name":"Dongjiang Niu","orcid":"https://orcid.org/0009-0002-4410-1754"},"institutions":[{"id":"https://openalex.org/I80143920","display_name":"Shandong University of Science and Technology","ror":"https://ror.org/04gtjhw98","country_code":"CN","type":"education","lineage":["https://openalex.org/I80143920"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dongjiang Niu","raw_affiliation_strings":["College of Computer Science and Technology Qingdao University  Shandong China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology Qingdao University  Shandong China","institution_ids":["https://openalex.org/I80143920"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050959739","display_name":"Qunhao Zhang","orcid":"https://orcid.org/0000-0003-3365-2577"},"institutions":[{"id":"https://openalex.org/I80143920","display_name":"Shandong University of Science and Technology","ror":"https://ror.org/04gtjhw98","country_code":"CN","type":"education","lineage":["https://openalex.org/I80143920"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qunhao Zhang","raw_affiliation_strings":["College of Computer Science and Technology Qingdao University  Shandong China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology Qingdao University  Shandong China","institution_ids":["https://openalex.org/I80143920"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100643812","display_name":"Zhixin Zhang","orcid":"https://orcid.org/0000-0002-3457-2934"},"institutions":[{"id":"https://openalex.org/I80143920","display_name":"Shandong University of Science and Technology","ror":"https://ror.org/04gtjhw98","country_code":"CN","type":"education","lineage":["https://openalex.org/I80143920"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhixin Zhang","raw_affiliation_strings":["College of Computer Science and Technology Qingdao University  Shandong China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology Qingdao University  Shandong China","institution_ids":["https://openalex.org/I80143920"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Shanyang Ding","orcid":null},"institutions":[{"id":"https://openalex.org/I80143920","display_name":"Shandong University of Science and Technology","ror":"https://ror.org/04gtjhw98","country_code":"CN","type":"education","lineage":["https://openalex.org/I80143920"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shanyang Ding","raw_affiliation_strings":["College of Computer Science and Technology Qingdao University  Shandong China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology Qingdao University  Shandong China","institution_ids":["https://openalex.org/I80143920"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100680995","display_name":"Zhen Li","orcid":"https://orcid.org/0000-0001-5093-4221"},"institutions":[{"id":"https://openalex.org/I80143920","display_name":"Shandong University of Science and Technology","ror":"https://ror.org/04gtjhw98","country_code":"CN","type":"education","lineage":["https://openalex.org/I80143920"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhen Li","raw_affiliation_strings":["College of Computer Science and Technology Qingdao University  Shandong China"],"raw_orcid":"https://orcid.org/0000-0001-5093-4221","affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology Qingdao University  Shandong China","institution_ids":["https://openalex.org/I80143920"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5100680995"],"corresponding_institution_ids":["https://openalex.org/I80143920"],"apc_list":{"value":4740,"currency":"USD","value_usd":4740},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.29029121,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"37","issue":"25-26","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":0.9994000196456909,"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":0.9994000196456909,"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":0.9958999752998352,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9750000238418579,"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/interpretability","display_name":"Interpretability","score":0.829800009727478},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5669000148773193},{"id":"https://openalex.org/keywords/compact-space","display_name":"Compact space","score":0.4092999994754791},{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.396699994802475},{"id":"https://openalex.org/keywords/power-graph-analysis","display_name":"Power graph analysis","score":0.37529999017715454},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.3743000030517578},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.3336000144481659}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.829800009727478},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8198000192642212},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5669000148773193},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4875999987125397},{"id":"https://openalex.org/C18648836","wikidata":"https://www.wikidata.org/wiki/Q381892","display_name":"Compact space","level":2,"score":0.4092999994754791},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.396699994802475},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3953999876976013},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.37940001487731934},{"id":"https://openalex.org/C106937863","wikidata":"https://www.wikidata.org/wiki/Q7236518","display_name":"Power graph analysis","level":3,"score":0.37529999017715454},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.3743000030517578},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.3336000144481659},{"id":"https://openalex.org/C75564084","wikidata":"https://www.wikidata.org/wiki/Q5597085","display_name":"Graph embedding","level":3,"score":0.33149999380111694},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3276999890804291},{"id":"https://openalex.org/C146380142","wikidata":"https://www.wikidata.org/wiki/Q1137726","display_name":"Directed graph","level":2,"score":0.3228999972343445},{"id":"https://openalex.org/C162307627","wikidata":"https://www.wikidata.org/wiki/Q204833","display_name":"Enhanced Data Rates for GSM Evolution","level":2,"score":0.3028999865055084},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.30000001192092896},{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.2989000082015991},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.29499998688697815},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.27959999442100525},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.2556000053882599}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/cpe.70341","is_oa":false,"landing_page_url":"https://doi.org/10.1002/cpe.70341","pdf_url":null,"source":{"id":"https://openalex.org/S11065456","display_name":"Concurrency and Computation Practice and Experience","issn_l":"1532-0626","issn":["1532-0626","1532-0634"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Concurrency and Computation: Practice and Experience","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4453127869","display_name":null,"funder_award_id":"12371491","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":29,"referenced_works":["https://openalex.org/W1492230849","https://openalex.org/W1977340881","https://openalex.org/W2034618876","https://openalex.org/W2166550586","https://openalex.org/W2594633041","https://openalex.org/W2605409611","https://openalex.org/W2606780347","https://openalex.org/W2766856748","https://openalex.org/W2790808809","https://openalex.org/W2803439868","https://openalex.org/W2907492528","https://openalex.org/W2962858109","https://openalex.org/W2963365341","https://openalex.org/W2971865858","https://openalex.org/W2972317931","https://openalex.org/W3101609372","https://openalex.org/W3102554291","https://openalex.org/W3103717137","https://openalex.org/W3116637551","https://openalex.org/W3123909522","https://openalex.org/W3152893301","https://openalex.org/W3198168376","https://openalex.org/W4224947643","https://openalex.org/W4287330432","https://openalex.org/W4288088628","https://openalex.org/W4294558607","https://openalex.org/W4312607928","https://openalex.org/W4380091476","https://openalex.org/W4390224413"],"related_works":[],"abstract_inverted_index":{"ABSTRACT":[0],"With":[1],"the":[2,15,19,63,71,76,81,84,90,93,135,150,160,165,184],"growing":[3],"application":[4],"of":[5,17,65,92,164],"Graph":[6,112],"Convolutional":[7],"Networks":[8],"(GCNs)":[9],"across":[10],"various":[11],"domains,":[12],"particularly":[13],"in":[14,53,108],"field":[16],"bioinformatics,":[18,29],"demand":[20],"for":[21,134,183],"their":[22],"interpretability":[23],"has":[24],"become":[25],"more":[26,118],"urgent.":[27],"In":[28,137],"many":[30],"critical":[31,77],"tasks,":[32],"including":[33,154],"drug":[34],"discovery":[35],"and":[36,67,123],"protein\u2013ligand":[37],"interaction":[38],"analysis,":[39],"rely":[40,61],"heavily":[41],"on":[42,62,170,187],"molecular":[43,55,161,188],"activity":[44,162,189],"prediction,":[45],"where":[46],"functional":[47],"substructures":[48],"play":[49],"a":[50,124,139],"decisive":[51],"role":[52],"shaping":[54],"activities.":[56],"However,":[57],"existing":[58],"explanation":[59,94],"methods":[60,95],"features":[64],"nodes":[66],"edges":[68,133],"generated":[69],"by":[70],"GCN":[72,166,185],"model,":[73],"while":[74,153],"overlooking":[75],"structural":[78],"information":[79],"within":[80],"graph.":[82],"On":[83],"other":[85],"hand,":[86],"how":[87],"to":[88,98,116,130,145,159],"ensure":[89,149],"compactness":[91,152],"also":[96],"needs":[97],"be":[99],"solved.":[100],"To":[101],"address":[102],"these":[103],"issues,":[104],"we":[105],"propose":[106],"GTCExplainer":[107,178],"this":[109],"paper.":[110],"The":[111],"Transformer":[113],"is":[114,128,143],"introduced":[115],"capture":[117],"comprehensive":[119],"graph":[120],"data":[121],"information,":[122],"hierarchical":[125],"edge":[126],"selector":[127],"designed":[129],"select":[131],"suitable":[132],"explanation.":[136],"addition,":[138],"substructure":[140],"reward":[141],"mechanism":[142],"proposed":[144,177],"generate":[146],"rewards":[147],"that":[148,175],"explanation's":[151],"key":[155],"structures":[156],"closely":[157],"related":[158],"prediction":[163],"model.":[167],"Experimental":[168],"results":[169],"multiple":[171],"biomolecular":[172],"datasets":[173],"show":[174],"our":[176],"can":[179],"effectively":[180],"provide":[181],"explanations":[182],"model":[186],"prediction.":[190]},"counts_by_year":[],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-21T00:00:00"}
