{"id":"https://openalex.org/W4407784088","doi":"https://doi.org/10.1109/tcbbio.2025.3543884","title":"IIB-DDI: Invariant Information Bottleneck Theory for Out-of-Distribution Drug-Drug Interaction Prediction","display_name":"IIB-DDI: Invariant Information Bottleneck Theory for Out-of-Distribution Drug-Drug Interaction Prediction","publication_year":2025,"publication_date":"2025-02-20","ids":{"openalex":"https://openalex.org/W4407784088","doi":"https://doi.org/10.1109/tcbbio.2025.3543884","pmid":"https://pubmed.ncbi.nlm.nih.gov/40811373"},"language":"en","primary_location":{"id":"doi:10.1109/tcbbio.2025.3543884","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tcbbio.2025.3543884","pdf_url":null,"source":{"id":"https://openalex.org/S5407042751","display_name":"IEEE Transactions on Computational Biology and Bioinformatics","issn_l":"2998-4165","issn":["2998-4165"],"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":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Computational Biology and Bioinformatics","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/A5100383590","display_name":"Shuai Zhang","orcid":"https://orcid.org/0000-0003-0272-0856"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jiahui Zhang","raw_affiliation_strings":["School of Software Engineering, University of Science and Technology of China, Hefei, China","School of Computer Science and technology, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Computer Science and technology, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115592641","display_name":"Shuai Zhang","orcid":"https://orcid.org/0009-0004-3213-5804"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shuai Zhang","raw_affiliation_strings":["School of Computer Science and Technology, University of Science and Technology of China, Hefei, China","School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080261716","display_name":"Xuqiang Li","orcid":null},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xuqiang Li","raw_affiliation_strings":["School of Software Engineering, University of Science and Technology of China, Hefei, China","School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068983572","display_name":"Di Wu","orcid":"https://orcid.org/0000-0001-7309-574X"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Di Wu","raw_affiliation_strings":["School of Data Science, University of Science and Technology of China, Hefei, China","School of Data Science, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Data Science, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Data Science, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101954708","display_name":"Sihan Wang","orcid":"https://orcid.org/0000-0003-3012-1674"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Sihan Wang","raw_affiliation_strings":["School of Software Engineering, University of Science and Technology of China, Hefei, China","School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100388542","display_name":"Limin Li","orcid":"https://orcid.org/0000-0003-0861-7366"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Limin Li","raw_affiliation_strings":["School of Software Engineering, University of Science and Technology of China, Hefei, China","School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119272130","display_name":"Wenjie Du","orcid":"https://orcid.org/0000-0003-3046-7835"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wenjie Du","raw_affiliation_strings":["School of Software Engineering, University of Science and Technology of China, Hefei, China","School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101705851","display_name":"Yang Wang","orcid":"https://orcid.org/0000-0002-6079-7053"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yang Wang","raw_affiliation_strings":["School of Software Engineering, University of Science and Technology of China, Hefei, China","School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China"],"affiliations":[{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"School of Software Engineering, University of Science and Technology of China, Hefei, Anhui, China","institution_ids":["https://openalex.org/I126520041"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5100383590"],"corresponding_institution_ids":["https://openalex.org/I126520041"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.04093672,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"22","issue":"3","first_page":"1009","last_page":"1022"},"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9932000041007996,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11943","display_name":"Pharmacovigilance and Adverse Drug Reactions","score":0.9664000272750854,"subfield":{"id":"https://openalex.org/subfields/3005","display_name":"Toxicology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.6510921120643616},{"id":"https://openalex.org/keywords/bottle","display_name":"Bottle","score":0.527894139289856},{"id":"https://openalex.org/keywords/invariant","display_name":"Invariant (physics)","score":0.505212128162384},{"id":"https://openalex.org/keywords/distribution","display_name":"Distribution (mathematics)","score":0.45544174313545227},{"id":"https://openalex.org/keywords/drug-drug-interaction","display_name":"Drug-drug interaction","score":0.4467412531375885},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.37888383865356445},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.33635109663009644},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.3130219876766205},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2529239058494568},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.19072121381759644},{"id":"https://openalex.org/keywords/mathematical-physics","display_name":"Mathematical physics","score":0.06527632474899292},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.06476539373397827},{"id":"https://openalex.org/keywords/mechanical-engineering","display_name":"Mechanical engineering","score":0.053226590156555176}],"concepts":[{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.6510921120643616},{"id":"https://openalex.org/C32236832","wikidata":"https://www.wikidata.org/wiki/Q80228","display_name":"Bottle","level":2,"score":0.527894139289856},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.505212128162384},{"id":"https://openalex.org/C110121322","wikidata":"https://www.wikidata.org/wiki/Q865811","display_name":"Distribution (mathematics)","level":2,"score":0.45544174313545227},{"id":"https://openalex.org/C2910466267","wikidata":"https://www.wikidata.org/wiki/Q718753","display_name":"Drug-drug interaction","level":3,"score":0.4467412531375885},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.37888383865356445},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.33635109663009644},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.3130219876766205},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2529239058494568},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.19072121381759644},{"id":"https://openalex.org/C37914503","wikidata":"https://www.wikidata.org/wiki/Q156495","display_name":"Mathematical physics","level":1,"score":0.06527632474899292},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.06476539373397827},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.053226590156555176}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1109/tcbbio.2025.3543884","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tcbbio.2025.3543884","pdf_url":null,"source":{"id":"https://openalex.org/S5407042751","display_name":"IEEE Transactions on Computational Biology and Bioinformatics","issn_l":"2998-4165","issn":["2998-4165"],"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":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Computational Biology and Bioinformatics","raw_type":"journal-article"},{"id":"pmid:40811373","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40811373","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":"IEEE transactions on computational biology and bioinformatics","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6000000238418579,"display_name":"Zero hunger","id":"https://metadata.un.org/sdg/2"}],"awards":[{"id":"https://openalex.org/G1262889163","display_name":null,"funder_award_id":"62072427","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4457991146","display_name":null,"funder_award_id":"22033007","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5842308832","display_name":null,"funder_award_id":"BK20231215","funder_id":"https://openalex.org/F4320334982","funder_display_name":"Basic Research Program of Jiangsu Province"},{"id":"https://openalex.org/G6127270500","display_name":null,"funder_award_id":"BK20191193","funder_id":"https://openalex.org/F4320322769","funder_display_name":"Natural Science Foundation of Jiangsu Province"},{"id":"https://openalex.org/G8359409411","display_name":null,"funder_award_id":"22025304","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"},{"id":"https://openalex.org/F4320322769","display_name":"Natural Science Foundation of Jiangsu Province","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320334982","display_name":"Basic Research Program of Jiangsu Province","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W1846371116","https://openalex.org/W1924938698","https://openalex.org/W1971387816","https://openalex.org/W2033079303","https://openalex.org/W2109482131","https://openalex.org/W2116877707","https://openalex.org/W2119002393","https://openalex.org/W2570516417","https://openalex.org/W2608081584","https://openalex.org/W2752796333","https://openalex.org/W2802200505","https://openalex.org/W2943714799","https://openalex.org/W2974658886","https://openalex.org/W2991849788","https://openalex.org/W2997058986","https://openalex.org/W3016824580","https://openalex.org/W3024894285","https://openalex.org/W3025569729","https://openalex.org/W3035339058","https://openalex.org/W3094492244","https://openalex.org/W3157889929","https://openalex.org/W3205082786","https://openalex.org/W3213715512","https://openalex.org/W3215615641","https://openalex.org/W4212966936","https://openalex.org/W4214819330","https://openalex.org/W4221138813","https://openalex.org/W4285008608","https://openalex.org/W4288043168","https://openalex.org/W4290948450","https://openalex.org/W4312347724","https://openalex.org/W4313405519","https://openalex.org/W4321020983","https://openalex.org/W4367860565","https://openalex.org/W4380136659","https://openalex.org/W4382240023","https://openalex.org/W4384559900","https://openalex.org/W4385568311","https://openalex.org/W4387250121","https://openalex.org/W4388766745","https://openalex.org/W4401024402","https://openalex.org/W6730091202","https://openalex.org/W6736685754","https://openalex.org/W6755174428","https://openalex.org/W6761961326","https://openalex.org/W6762931180","https://openalex.org/W6765285020","https://openalex.org/W6767288045","https://openalex.org/W6770688921","https://openalex.org/W6774630179","https://openalex.org/W6775269048","https://openalex.org/W6784958482","https://openalex.org/W6786048916","https://openalex.org/W6791853581","https://openalex.org/W6798193259","https://openalex.org/W6810089701","https://openalex.org/W6810097537","https://openalex.org/W6810146391","https://openalex.org/W6810831447","https://openalex.org/W6849668053","https://openalex.org/W6851073391","https://openalex.org/W6852157329"],"related_works":["https://openalex.org/W3082755771","https://openalex.org/W2395332729","https://openalex.org/W2407625558","https://openalex.org/W2485789143","https://openalex.org/W2040338448","https://openalex.org/W2415873281","https://openalex.org/W2463344692","https://openalex.org/W4403660838","https://openalex.org/W4248267070","https://openalex.org/W2341529717"],"abstract_inverted_index":{"Rapid":[0],"and":[1,17,45,99,166],"accurate":[2],"identification":[3],"of":[4,24,41,92,102,127,186],"drug-drug":[5],"interactions":[6,27],"(DDIs)":[7],"among":[8],"multiple":[9],"medications":[10],"is":[11,85],"crucial":[12],"for":[13,159],"various":[14,137],"medical":[15],"treatments,":[16],"clinical":[18],"therapies.":[19],"Currently,":[20],"the":[21,38,51,97,106,115,119,132,148,184],"increasing":[22],"significance":[23],"molecular":[25],"substructure":[26,54,61],"in":[28,43,53,118],"DDI":[29,181],"prediction":[30],"has":[31],"become":[32],"a":[33,124,164],"consensus.":[34],"However,":[35],"due":[36],"to":[37,88,109,141,173],"uneven":[39],"distribution":[40,151],"substructures":[42,145],"molecules":[44],"most":[46],"methods":[47],"do":[48],"not":[49],"consider":[50],"differences":[52],"distributions,":[55],"models":[56],"may":[57],"rely":[58],"on":[59,179],"spurious":[60],"relationships,":[62],"thereby":[63,171],"weakening":[64],"their":[65],"out-of-distribution":[66],"(OOD)":[67],"generalization":[68],"ability.":[69],"To":[70],"address":[71],"this":[72],"challenge,":[73],"we":[74,104,130],"propose":[75],"an":[76,111],"OOD-DDI":[77],"framework":[78],"called":[79],"IIB-DDI.":[80],"Specifically,":[81],"information":[82],"bottleneck":[83],"theory":[84],"initially":[86],"utilized":[87],"extract":[89],"core":[90,134,144],"subgraphs":[91,135],"drug":[93],"pairs.":[94],"Then,":[95],"considering":[96],"diversity":[98],"unknown":[100],"nature":[101],"environments,":[103],"introduce":[105],"vector":[107],"quantization":[108],"design":[110],"environment":[112],"codebook,":[113],"where":[114],"potential":[116],"environments":[117],"dataset":[120],"are":[121],"clustered":[122],"into":[123],"specified":[125],"number":[126],"categories.":[128],"Subsequently,":[129],"position":[131],"extracted":[133],"under":[136],"latent":[138],"environmental":[139,150],"factors":[140],"attain":[142],"invariant":[143],"(rationales).":[146],"Additionally,":[147],"learned":[149],"also":[152],"could":[153],"be":[154],"acted":[155],"as":[156],"noise":[157],"injection":[158],"optimizing":[160],"mutual":[161],"information,":[162],"achieving":[163],"smoother":[165],"more":[167],"stable":[168],"training":[169],"curve,":[170],"leading":[172],"lower":[174],"loss.":[175],"Extensive":[176],"experiments":[177],"conducted":[178],"real-world":[180],"datasets":[182],"demonstrate":[183],"superiority":[185],"our":[187],"model":[188],"over":[189],"state-of-the-art":[190],"baselines.":[191]},"counts_by_year":[],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2025-02-21T00:00:00"}