{"id":"https://openalex.org/W4416250324","doi":"https://doi.org/10.1109/ijcnn64981.2025.11227286","title":"CoMPO-GPT: Cross-Attention Conditioning for Multi-target Molecular Design in Generative Models","display_name":"CoMPO-GPT: Cross-Attention Conditioning for Multi-target Molecular Design in Generative Models","publication_year":2025,"publication_date":"2025-06-30","ids":{"openalex":"https://openalex.org/W4416250324","doi":"https://doi.org/10.1109/ijcnn64981.2025.11227286"},"language":null,"primary_location":{"id":"doi:10.1109/ijcnn64981.2025.11227286","is_oa":false,"landing_page_url":"https://doi.org/10.1109/ijcnn64981.2025.11227286","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 International Joint Conference on Neural Networks (IJCNN)","raw_type":"proceedings-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/A5110510440","display_name":"Arthur Cerveira","orcid":null},"institutions":[{"id":"https://openalex.org/I2799978770","display_name":"X-Fab (Germany)","ror":"https://ror.org/030bh9196","country_code":"DE","type":"company","lineage":["https://openalex.org/I2799978770"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Arthur Cerveira","raw_affiliation_strings":["Universidade Federal de Pelotas (UFPel),Programa de Pós-graduação em Computação (PPGC) Centro de Desenvolvimento Tecnológico (CDTec),Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal de Pelotas (UFPel),Programa de Pós-graduação em Computação (PPGC) Centro de Desenvolvimento Tecnológico (CDTec),Brazil","institution_ids":["https://openalex.org/I2799978770"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033575516","display_name":"Frederico Schmitt Kremer","orcid":"https://orcid.org/0000-0001-7284-6054"},"institutions":[{"id":"https://openalex.org/I169248161","display_name":"Universidade Federal de Pelotas","ror":"https://ror.org/05msy9z54","country_code":"BR","type":"education","lineage":["https://openalex.org/I169248161"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Frederico Kremer","raw_affiliation_strings":["Universidade Federal de Pelotas (UFPel),Hub de Inovação em Inteligência Artificial (H2IA) Centro de Desenvolvimento Tecnológico (CDTec),Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal de Pelotas (UFPel),Hub de Inovação em Inteligência Artificial (H2IA) Centro de Desenvolvimento Tecnológico (CDTec),Brazil","institution_ids":["https://openalex.org/I169248161"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080900915","display_name":"Gabriel Gomes","orcid":"https://orcid.org/0009-0008-5984-6242"},"institutions":[{"id":"https://openalex.org/I2799978770","display_name":"X-Fab (Germany)","ror":"https://ror.org/030bh9196","country_code":"DE","type":"company","lineage":["https://openalex.org/I2799978770"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gabriel A. Gomes","raw_affiliation_strings":["Universidade Federal de Pelotas (UFPel),Programa de Pós-graduação em Computação (PPGC) Centro de Desenvolvimento Tecnológico (CDTec),Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal de Pelotas (UFPel),Programa de Pós-graduação em Computação (PPGC) Centro de Desenvolvimento Tecnológico (CDTec),Brazil","institution_ids":["https://openalex.org/I2799978770"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068904124","display_name":"Ulisses Brisolara Corr\u00eaa","orcid":"https://orcid.org/0000-0001-6695-3451"},"institutions":[{"id":"https://openalex.org/I2799978770","display_name":"X-Fab (Germany)","ror":"https://ror.org/030bh9196","country_code":"DE","type":"company","lineage":["https://openalex.org/I2799978770"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ulisses B. Corr\u00eaa","raw_affiliation_strings":["Universidade Federal de Pelotas (UFPel),Programa de Pós-graduação em Computação (PPGC) Centro de Desenvolvimento Tecnológico (CDTec),Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal de Pelotas (UFPel),Programa de Pós-graduação em Computação (PPGC) Centro de Desenvolvimento Tecnológico (CDTec),Brazil","institution_ids":["https://openalex.org/I2799978770"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5110510440"],"corresponding_institution_ids":["https://openalex.org/I2799978770"],"apc_list":null,"apc_paid":null,"fwci":1.42,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.87657694,"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":"1","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8644999861717224,"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":0.8644999861717224,"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":0.021900000050663948,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.015799999237060547,"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/generative-grammar","display_name":"Generative grammar","score":0.652899980545044},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.5899999737739563},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5177000164985657},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5058000087738037},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.37220001220703125},{"id":"https://openalex.org/keywords/scarcity","display_name":"Scarcity","score":0.34369999170303345}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7002999782562256},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.652899980545044},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.5899999737739563},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5516999959945679},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5177000164985657},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5058000087738037},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4952000081539154},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.37220001220703125},{"id":"https://openalex.org/C109747225","wikidata":"https://www.wikidata.org/wiki/Q815758","display_name":"Scarcity","level":2,"score":0.34369999170303345},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.33410000801086426},{"id":"https://openalex.org/C2776145971","wikidata":"https://www.wikidata.org/wiki/Q30673951","display_name":"Labeled data","level":2,"score":0.3246000111103058},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.32339999079704285},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.28189998865127563},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.27079999446868896},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.26019999384880066}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/ijcnn64981.2025.11227286","is_oa":false,"landing_page_url":"https://doi.org/10.1109/ijcnn64981.2025.11227286","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 International Joint Conference on Neural Networks (IJCNN)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1988452823","https://openalex.org/W2023818227","https://openalex.org/W2476452061","https://openalex.org/W2578240541","https://openalex.org/W2593632281","https://openalex.org/W2736776555","https://openalex.org/W2743493409","https://openalex.org/W2883583109","https://openalex.org/W2900694120","https://openalex.org/W2944466104","https://openalex.org/W3116865743","https://openalex.org/W3143491409","https://openalex.org/W3165571652","https://openalex.org/W3209056694","https://openalex.org/W4226159083","https://openalex.org/W4306754767","https://openalex.org/W4327589987","https://openalex.org/W4380225176","https://openalex.org/W4388855368","https://openalex.org/W4390221451","https://openalex.org/W4390678101","https://openalex.org/W4390906014","https://openalex.org/W4396660597","https://openalex.org/W4400061043","https://openalex.org/W4401415317"],"related_works":[],"abstract_inverted_index":{"Multi-target":[0],"therapeutic":[1],"agents":[2],"have":[3],"significant":[4],"potential":[5,165],"in":[6,39,48,137,142,175],"addressing":[7],"complex":[8,36],"multi-factorial":[9],"diseases.":[10],"Integrating":[11],"deep":[12],"learning":[13],"models":[14,28,155],"into":[15],"drug":[16],"discovery":[17,22],"processes":[18],"has":[19],"accelerated":[20],"the":[21,35,91,95,104,148,152,164],"of":[23,97,106,113,166],"multi-target":[24,49,56,98,122,140,176],"molecules.":[25],"However,":[26],"these":[27],"rely":[29],"on":[30,108],"considerable":[31],"data":[32,173],"to":[33,171],"learn":[34],"patterns":[37],"present":[38],"molecular":[40,99,127,177],"data.":[41,132],"This":[42,116,161],"scenario":[43],"poses":[44],"a":[45,83],"critical":[46],"challenge":[47],"molecule":[50],"generation,":[51],"as":[52,130],"datasets":[53,129,157],"containing":[54],"active":[55],"molecules":[57,107,141],"are":[58],"often":[59],"scarce":[60],"or":[61],"unavailable":[62],"for":[63,77,86,159],"many":[64],"relevant":[65],"target":[66],"combinations.":[67],"To":[68],"address":[69,172],"this":[70],"challenge,":[71],"we":[72,118],"propose":[73],"Conditional":[74],"Multi-Property":[75],"Optimization":[76],"Generative":[78],"Pre-trained":[79],"Transformer,":[80],"CoMPO-GPT":[81,133],"\u2014":[82],"novel":[84,121],"approach":[85],"multi-property":[87],"optimization":[88],"that":[89],"leverages":[90],"cross-attention":[92],"mechanism.":[93],"In":[94],"context":[96],"design,":[100],"our":[101],"method":[102],"conditions":[103],"generation":[105,169],"aggregated":[109],"latent":[110],"space":[111],"representations":[112],"selected":[114],"targets.":[115],"way,":[117],"can":[119],"generate":[120],"compounds":[123],"by":[124,150],"leveraging":[125],"target-specific":[126],"activity":[128,153],"training":[131],"achieves":[134],"competitive":[135],"results":[136,149],"generating":[138],"high-activity":[139],"experimental":[143],"results.":[144],"We":[145],"further":[146],"analyze":[147],"examining":[151],"prediction":[154],"and":[156],"used":[158],"evaluation.":[160],"work":[162],"highlights":[163],"applying":[167],"conditional":[168],"frameworks":[170],"scarcity":[174],"design.":[178]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2025-11-14T00:00:00"}