{"id":"https://openalex.org/W4401214202","doi":"https://doi.org/10.1145/3638530.3664159","title":"A Generative Evolutionary Many-Objective Framework: A Case Study in Antimicrobial Agent Design","display_name":"A Generative Evolutionary Many-Objective Framework: A Case Study in Antimicrobial Agent Design","publication_year":2024,"publication_date":"2024-07-14","ids":{"openalex":"https://openalex.org/W4401214202","doi":"https://doi.org/10.1145/3638530.3664159"},"language":"en","primary_location":{"id":"doi:10.1145/3638530.3664159","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3638530.3664159","pdf_url":null,"source":{"id":"https://openalex.org/S4363608771","display_name":"Proceedings of the Genetic and Evolutionary Computation Conference Companion","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":"conference"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Genetic and Evolutionary Computation Conference Companion","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/A5043275555","display_name":"Matheus M\u00fcller Pereira da Silva","orcid":"https://orcid.org/0000-0002-0659-6365"},"institutions":[{"id":"https://openalex.org/I4210142352","display_name":"Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica","ror":"https://ror.org/0498ekt05","country_code":"BR","type":"government","lineage":["https://openalex.org/I4210142352"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Matheus Muller Pereira Da Silva","raw_affiliation_strings":["Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica (LNCC/MCTI), Petr\u00f3polis, RJ, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-0659-6365","affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica (LNCC/MCTI), Petr\u00f3polis, RJ, Brazil","institution_ids":["https://openalex.org/I4210142352"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085915357","display_name":"Jaqueline S. Angelo","orcid":"https://orcid.org/0000-0002-2926-1971"},"institutions":[{"id":"https://openalex.org/I52325","display_name":"Funda\u00e7\u00e3o Oswaldo Cruz","ror":"https://ror.org/04jhswv08","country_code":"BR","type":"facility","lineage":["https://openalex.org/I52325"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Jaqueline Silva Angelo","raw_affiliation_strings":["Funda\u00e7\u00e3o Oswaldo Cruz (Fiocruz), Petr\u00f3polis, RJ, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-2926-1971","affiliations":[{"raw_affiliation_string":"Funda\u00e7\u00e3o Oswaldo Cruz (Fiocruz), Petr\u00f3polis, RJ, Brazil","institution_ids":["https://openalex.org/I52325"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008226082","display_name":"Isabella Alvim Guedes","orcid":"https://orcid.org/0000-0002-9761-4804"},"institutions":[{"id":"https://openalex.org/I4210142352","display_name":"Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica","ror":"https://ror.org/0498ekt05","country_code":"BR","type":"government","lineage":["https://openalex.org/I4210142352"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Isabella Alvim Guedes","raw_affiliation_strings":["Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica (LNCC/MCTI), Petr\u00f3polis, RJ, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-9761-4804","affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica (LNCC/MCTI), Petr\u00f3polis, RJ, Brazil","institution_ids":["https://openalex.org/I4210142352"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084969079","display_name":"Laurent E. Dardenne","orcid":"https://orcid.org/0000-0001-8518-8062"},"institutions":[{"id":"https://openalex.org/I4210142352","display_name":"Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica","ror":"https://ror.org/0498ekt05","country_code":"BR","type":"government","lineage":["https://openalex.org/I4210142352"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Laurent Emmanuel Dardenne","raw_affiliation_strings":["Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica (LNCC/MCTI), Petr\u00f3polis, RJ, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-8518-8062","affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio Nacional de Computa\u00e7\u00e3o Cient\u00edfica (LNCC/MCTI), Petr\u00f3polis, RJ, Brazil","institution_ids":["https://openalex.org/I4210142352"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5043275555"],"corresponding_institution_ids":["https://openalex.org/I4210142352"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.11956522,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"1623","last_page":"1630"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10848","display_name":"Advanced Multi-Objective Optimization Algorithms","score":0.9945999979972839,"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/T10848","display_name":"Advanced Multi-Objective Optimization Algorithms","score":0.9945999979972839,"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/T10672","display_name":"Design Education and Practice","score":0.9646999835968018,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11975","display_name":"Evolutionary Algorithms and Applications","score":0.9564999938011169,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/generative-design","display_name":"Generative Design","score":0.6936053037643433},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6356607675552368},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.5193496942520142},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.33966994285583496},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.16680368781089783},{"id":"https://openalex.org/keywords/operations-management","display_name":"Operations management","score":0.05746898055076599}],"concepts":[{"id":"https://openalex.org/C184408114","wikidata":"https://www.wikidata.org/wiki/Q1502022","display_name":"Generative Design","level":3,"score":0.6936053037643433},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6356607675552368},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.5193496942520142},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.33966994285583496},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.16680368781089783},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.05746898055076599},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3638530.3664159","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3638530.3664159","pdf_url":null,"source":{"id":"https://openalex.org/S4363608771","display_name":"Proceedings of the Genetic and Evolutionary Computation Conference Companion","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":"conference"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Genetic and Evolutionary Computation Conference Companion","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6299999952316284,"id":"https://metadata.un.org/sdg/2","display_name":"Zero hunger"}],"awards":[{"id":"https://openalex.org/G8914295798","display_name":null,"funder_award_id":"309744/2022-9","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W2009315806","https://openalex.org/W2022485595","https://openalex.org/W2027478081","https://openalex.org/W2085507535","https://openalex.org/W2098907614","https://openalex.org/W2100830227","https://openalex.org/W2106334424","https://openalex.org/W2125899728","https://openalex.org/W2126105956","https://openalex.org/W2130853073","https://openalex.org/W2133787071","https://openalex.org/W2137114252","https://openalex.org/W2160592148","https://openalex.org/W2272700231","https://openalex.org/W2588458394","https://openalex.org/W2794994220","https://openalex.org/W2807273453","https://openalex.org/W2912328818","https://openalex.org/W2967299510","https://openalex.org/W3021613070","https://openalex.org/W3023540311","https://openalex.org/W3114642468","https://openalex.org/W3116865743","https://openalex.org/W3127347132","https://openalex.org/W3128346632","https://openalex.org/W3217546525","https://openalex.org/W4220798957","https://openalex.org/W4294811591","https://openalex.org/W4304128068","https://openalex.org/W4319869596","https://openalex.org/W4327729155","https://openalex.org/W4385355470","https://openalex.org/W4389895807","https://openalex.org/W4392858757","https://openalex.org/W4392982905"],"related_works":["https://openalex.org/W4301024388","https://openalex.org/W775311126","https://openalex.org/W4300030714","https://openalex.org/W4391334978","https://openalex.org/W1517876498","https://openalex.org/W2489288131","https://openalex.org/W3021262926","https://openalex.org/W3185513875","https://openalex.org/W2948893645","https://openalex.org/W178986308"],"abstract_inverted_index":{"de":[0],"novo":[1],"drug":[2,136],"design":[3],"(dnDD)":[4],"aims":[5],"to":[6,56,83,102,113,133],"generate":[7],"novel":[8,130],"molecules":[9,131],"that":[10,40],"meet":[11],"several":[12],"conflicting":[13],"objectives,":[14],"positioning":[15],"it":[16],"as":[17],"a":[18,36,42,103,114,149],"quintessential":[19],"many-objective":[20,52,78],"optimization":[21,73],"problem":[22],"(MaOP),":[23],"where":[24],"more":[25,165],"than":[26],"three":[27],"objectives":[28,59,95,98,169],"must":[29],"be":[30],"simultaneously":[31],"optimized.":[32],"This":[33,80],"work":[34,178],"introduces":[35],"generative":[37,47,66,86],"chemistry":[38],"framework":[39],"combines":[41,64],"pre-trained":[43],"variational":[44],"autoencoder":[45],"(VAE)":[46],"model":[48],"with":[49,71,116,145],"multi":[50,76],"and":[51,77,91,111,157,167,170],"evolutionary":[53],"algorithms":[54],"(EAs)":[55],"optimize":[57,92],"multiple":[58],"in":[60,128,147,153,176],"dnDD.":[61],"Our":[62],"method":[63],"the":[65,69,72,85,121,134,141,154],"power":[67],"of":[68,75,106,143],"VAE":[70],"capabilities":[74],"EAs.":[79],"allows":[81],"us":[82],"navigate":[84],"model's":[87],"latent":[88],"space":[89],"effectively":[90],"five":[93],"drug-design":[94],"simultaneously.":[96],"These":[97],"include":[99],"molecular":[100],"similarity":[101],"known":[104,117],"inhibitor":[105],"an":[107],"antibacterial":[108],"therapeutic":[109],"target":[110],"dissimilarity":[112],"compound":[115],"off-target":[118],"effects.":[119],"Among":[120],"tested":[122],"algorithms,":[123],"NSGA-III":[124],"demonstrated":[125],"superior":[126],"performance":[127],"generating":[129],"adhering":[132],"desired":[135],"properties.":[137],"Finally,":[138],"we":[139],"explore":[140],"implications":[142],"dealing":[144],"many-objectives":[146],"dnDD,":[148],"relatively":[150],"underexplored":[151],"area":[152],"scientific":[155],"literature,":[156],"suggest":[158],"future":[159],"avenues":[160],"for":[161],"research,":[162],"including":[163],"adopting":[164],"complex":[166],"numerous":[168],"constraints.":[171],"The":[172],"source":[173],"code":[174],"used":[175],"this":[177],"is":[179],"available":[180],"at":[181],"https://github.com/gmmsb-lncc/generative-optim.":[182]},"counts_by_year":[],"updated_date":"2025-12-21T01:58:51.020947","created_date":"2025-10-10T00:00:00"}
