{"id":"https://openalex.org/W4403577479","doi":"https://doi.org/10.1145/3627673.3679236","title":"XplainScreen: Unveiling the Black Box of Graph Neural Network Drug Screening Models with a Unified XAI Framework","display_name":"XplainScreen: Unveiling the Black Box of Graph Neural Network Drug Screening Models with a Unified XAI Framework","publication_year":2024,"publication_date":"2024-10-20","ids":{"openalex":"https://openalex.org/W4403577479","doi":"https://doi.org/10.1145/3627673.3679236"},"language":"en","primary_location":{"id":"doi:10.1145/3627673.3679236","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3627673.3679236","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 33rd ACM International Conference on Information and Knowledge Management","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1145/3627673.3679236","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5114337266","display_name":"Geonhee Ahn","orcid":null},"institutions":[{"id":"https://openalex.org/I138925566","display_name":"Ewha Womans University","ror":"https://ror.org/053fp5c05","country_code":"KR","type":"education","lineage":["https://openalex.org/I138925566"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Geonhee Ahn","raw_affiliation_strings":["Ewha Womans University, Seoul, Republic of Korea"],"raw_orcid":"https://orcid.org/0009-0002-1761-8870","affiliations":[{"raw_affiliation_string":"Ewha Womans University, Seoul, Republic of Korea","institution_ids":["https://openalex.org/I138925566"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059995389","display_name":"Md Mahim Anjum Haque","orcid":"https://orcid.org/0000-0003-1753-3404"},"institutions":[{"id":"https://openalex.org/I859038795","display_name":"Virginia Tech","ror":"https://ror.org/02smfhw86","country_code":"US","type":"education","lineage":["https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Md Mahim Anjum Haque","raw_affiliation_strings":["Luminary-AI, Blacksburg, VA, USA"],"raw_orcid":"https://orcid.org/0000-0003-1753-3404","affiliations":[{"raw_affiliation_string":"Luminary-AI, Blacksburg, VA, USA","institution_ids":["https://openalex.org/I859038795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076622540","display_name":"Subhashis Hazarika","orcid":"https://orcid.org/0000-0003-0575-9318"},"institutions":[{"id":"https://openalex.org/I4210094759","display_name":"Fujitsu (United States)","ror":"https://ror.org/0073whr05","country_code":"US","type":"company","lineage":["https://openalex.org/I2252096349","https://openalex.org/I4210094759"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Subhashis Hazarika","raw_affiliation_strings":["Fujitsu Research of America, Santa Clara, CA, USA"],"raw_orcid":"https://orcid.org/0000-0003-0575-9318","affiliations":[{"raw_affiliation_string":"Fujitsu Research of America, Santa Clara, CA, USA","institution_ids":["https://openalex.org/I4210094759"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084979085","display_name":"S. Kim","orcid":"https://orcid.org/0000-0003-2578-9530"},"institutions":[{"id":"https://openalex.org/I138925566","display_name":"Ewha Womans University","ror":"https://ror.org/053fp5c05","country_code":"KR","type":"education","lineage":["https://openalex.org/I138925566"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Soo Kyung Kim","raw_affiliation_strings":["Ewha Womans University, Seoul, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0003-2578-9530","affiliations":[{"raw_affiliation_string":"Ewha Womans University, Seoul, Republic of Korea","institution_ids":["https://openalex.org/I138925566"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5114337266"],"corresponding_institution_ids":["https://openalex.org/I138925566"],"apc_list":null,"apc_paid":null,"fwci":0.3457,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.64452385,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":null,"issue":null,"first_page":"5164","last_page":"5168"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9973999857902527,"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":0.9973999857902527,"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/T12026","display_name":"Explainable Artificial Intelligence (XAI)","score":0.9767000079154968,"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"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.972599983215332,"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":0.6877481937408447},{"id":"https://openalex.org/keywords/black-box","display_name":"Black box","score":0.6821779012680054},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5385532975196838},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.4923173189163208},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.39421212673187256},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3111553490161896}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6877481937408447},{"id":"https://openalex.org/C94966114","wikidata":"https://www.wikidata.org/wiki/Q29256","display_name":"Black box","level":2,"score":0.6821779012680054},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5385532975196838},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.4923173189163208},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.39421212673187256},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3111553490161896}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1145/3627673.3679236","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3627673.3679236","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 33rd ACM International Conference on Information and Knowledge Management","raw_type":"proceedings-article"},{"id":"pmh:oai:vtechworks.lib.vt.edu:10919/121541","is_oa":true,"landing_page_url":"https://hdl.handle.net/10919/121541","pdf_url":"https://vtechworks.lib.vt.edu/bitstreams/99b3f166-c818-4c94-a4a7-a4feabe0a680/download","source":{"id":"https://openalex.org/S4306400248","display_name":"VTechWorks (Virginia Tech)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I859038795","host_organization_name":"Virginia Tech","host_organization_lineage":["https://openalex.org/I859038795"],"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":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1145/3627673.3679236","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3627673.3679236","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 33rd ACM International Conference on Information and Knowledge Management","raw_type":"proceedings-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.44999998807907104}],"awards":[{"id":"https://openalex.org/G1010102630","display_name":null,"funder_award_id":"RS-2022-00155966","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G1224021760","display_name":null,"funder_award_id":"No. RS-2022-00155966","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G1529969831","display_name":null,"funder_award_id":"RS-2022-00155966","funder_id":"https://openalex.org/F4320335489","funder_display_name":"Institute for Information and Communications Technology Promotion"},{"id":"https://openalex.org/G2764042029","display_name":null,"funder_award_id":"RS-2022-00155966","funder_id":"https://openalex.org/F4320334879","funder_display_name":"Korea Evaluation Institute of Industrial Technology"},{"id":"https://openalex.org/G4700831490","display_name":null,"funder_award_id":"2022-","funder_id":"https://openalex.org/F4320335489","funder_display_name":"Institute for Information and Communications Technology Promotion"},{"id":"https://openalex.org/G6919652826","display_name":null,"funder_award_id":"RS-2022-00155966","funder_id":"https://openalex.org/F4320321365","funder_display_name":"Ewha Womans University"}],"funders":[{"id":"https://openalex.org/F4320321365","display_name":"Ewha Womans University","ror":"https://ror.org/053fp5c05"},{"id":"https://openalex.org/F4320321681","display_name":"Ministry of Trade, Industry and Energy","ror":"https://ror.org/008nkqk13"},{"id":"https://openalex.org/F4320328359","display_name":"Ministry of Science and ICT, South Korea","ror":"https://ror.org/01wpjm123"},{"id":"https://openalex.org/F4320334879","display_name":"Korea Evaluation Institute of Industrial Technology","ror":"https://ror.org/03z9cwa38"},{"id":"https://openalex.org/F4320335489","display_name":"Institute for Information and Communications Technology Promotion","ror":"https://ror.org/01g0hqq23"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W616455938","https://openalex.org/W1577392421","https://openalex.org/W1998056319","https://openalex.org/W2657631929","https://openalex.org/W2979481854","https://openalex.org/W3082081167","https://openalex.org/W3093687066","https://openalex.org/W3110901318","https://openalex.org/W3116637551","https://openalex.org/W3124474911","https://openalex.org/W3136465512","https://openalex.org/W3201055938","https://openalex.org/W4206201713","https://openalex.org/W4280518295","https://openalex.org/W4293174670","https://openalex.org/W4327813569","https://openalex.org/W4391738137"],"related_works":["https://openalex.org/W2047881532","https://openalex.org/W2285795935","https://openalex.org/W4389072557","https://openalex.org/W4319452366","https://openalex.org/W4293695278","https://openalex.org/W3013663659","https://openalex.org/W2727407240","https://openalex.org/W3197218948","https://openalex.org/W2141612310","https://openalex.org/W2994097316"],"abstract_inverted_index":{"Despite":[0],"the":[1,14,46,81,121,141,146,165],"powerful":[2],"capabilities":[3],"of":[4,17,83,109,123,150,158],"GNN-based":[5,51,69,85],"drug":[6,12,33,53,86,113,153],"screening":[7,87,135],"model":[8],"in":[9,27,39,115],"predicting":[10],"target":[11],"properties,":[13],"black-box":[15],"nature":[16],"these":[18,110],"models":[19,88],"poses":[20],"a":[21,28,58,73,126],"challenge":[22],"for":[23,68,80],"practical":[24],"application,":[25],"particularly":[26],"field":[29],"as":[30,32],"critical":[31],"development":[34],"where":[35],"understanding":[36],"and":[37,89,102,106,148,164],"trust":[38],"AI-driven":[40,151],"decisions":[41],"are":[42],"important.":[43],"To":[44],"address":[45],"interpretability":[47],"issues":[48],"associated":[49],"with":[50,129],"virtual":[52,134,152],"screening,":[54],"we":[55],"introduce":[56],"XplainScreen:":[57],"unified":[59],"explanation":[60,66],"framework":[61],"designed":[62],"to":[63,144],"evaluate":[64],"various":[65],"methods":[67],"models.":[70],"XplainScreen":[71,124,159],"offers":[72],"user-friendly,":[74],"web-based":[75],"interactive":[76],"platform":[77],"that":[78],"allows":[79],"selection":[82],"specific":[84],"multiple":[90],"cutting-edge":[91],"explainable":[92],"AI":[93],"methods.":[94],"It":[95],"supports":[96],"both":[97],"qualitative":[98],"assessments":[99],"(through":[100],"visualization":[101],"generative":[103],"text":[104],"descriptions)":[105],"quantitative":[107],"evaluations":[108],"methods,":[111],"utilizing":[112],"molecules":[114],"SMILES":[116],"format.":[117],"This":[118],"demonstration":[119],"showcases":[120],"utility":[122],"through":[125],"user":[127],"study":[128],"pharmacological":[130],"researchers":[131],"focused":[132],"on":[133,138],"tasks":[136],"based":[137],"toxicity,":[139],"highlighting":[140],"framework's":[142],"potential":[143],"enhance":[145],"integrity":[147],"trustworthiness":[149],"screening.":[154],"A":[155],"video":[156],"demo":[157],"is":[160],"available":[161],"at":[162,171],"https://youtu.be/Q4yobrTLKec,":[163],"source":[166],"code":[167],"can":[168],"be":[169],"accessed":[170],"https://github.com/GeonHeeAhn/XplainScreen.":[172]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2025-12-27T23:08:20.325037","created_date":"2025-10-10T00:00:00"}