{"id":"https://openalex.org/W4417168895","doi":"https://doi.org/10.26599/bdma.2025.9020042","title":"Leveraging Adaptive Evolutionary Optimization for Drug Molecular Design Involving Many Properties","display_name":"Leveraging Adaptive Evolutionary Optimization for Drug Molecular Design Involving Many Properties","publication_year":2025,"publication_date":"2025-12-09","ids":{"openalex":"https://openalex.org/W4417168895","doi":"https://doi.org/10.26599/bdma.2025.9020042"},"language":null,"primary_location":{"id":"doi:10.26599/bdma.2025.9020042","is_oa":true,"landing_page_url":"https://doi.org/10.26599/bdma.2025.9020042","pdf_url":null,"source":{"id":"https://openalex.org/S4210209060","display_name":"Big Data Mining and Analytics","issn_l":"2096-0654","issn":["2096-0654","2097-406X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311901","host_organization_name":"Tsinghua University Press","host_organization_lineage":["https://openalex.org/P4310311901"],"host_organization_lineage_names":["Tsinghua University Press"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Big Data Mining and Analytics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.26599/bdma.2025.9020042","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102649670","display_name":"Xin Xia","orcid":null},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xin Xia","raw_affiliation_strings":["School of Artificial Intelligence, Anhui University,Key Laboratory of Intelligent Computing and Signal Processing of Ministry of Education,Hefei,China,230601"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Artificial Intelligence, Anhui University,Key Laboratory of Intelligent Computing and Signal Processing of Ministry of Education,Hefei,China,230601","institution_ids":["https://openalex.org/I143868143"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Xiangxiang Zeng","orcid":null},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangxiang Zeng","raw_affiliation_strings":["College of Computer Science and Electronic Engineering, Hunan University,Changsha,China,410012"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science and Electronic Engineering, Hunan University,Changsha,China,410012","institution_ids":["https://openalex.org/I16609230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028634381","display_name":"Xingyi Zhang","orcid":"https://orcid.org/0000-0002-5052-000X"},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xingyi Zhang","raw_affiliation_strings":["School of Computer Science and Technology, Anhui University,Hefei,China,230601"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, Anhui University,Hefei,China,230601","institution_ids":["https://openalex.org/I143868143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064185915","display_name":"Chun-Hou Zheng","orcid":"https://orcid.org/0000-0002-2695-1926"},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chunhou Zheng","raw_affiliation_strings":["School of Artificial Intelligence, Anhui University,Key Laboratory of Intelligent Computing and Signal Processing of Ministry of Education,Hefei,China,230601"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Artificial Intelligence, Anhui University,Key Laboratory of Intelligent Computing and Signal Processing of Ministry of Education,Hefei,China,230601","institution_ids":["https://openalex.org/I143868143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100430526","display_name":"Yajie Zhang","orcid":"https://orcid.org/0000-0002-9916-080X"},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yajie Zhang","raw_affiliation_strings":["School of Computer Science and Technology, Anhui University,Hefei,China,230601"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, Anhui University,Hefei,China,230601","institution_ids":["https://openalex.org/I143868143"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071754273","display_name":"Yansen Su","orcid":"https://orcid.org/0000-0002-3855-7133"},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yansen Su","raw_affiliation_strings":["School of Artificial Intelligence, Anhui University,Key Laboratory of Intelligent Computing and Signal Processing of Ministry of Education,Hefei,China,230601"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Artificial Intelligence, Anhui University,Key Laboratory of Intelligent Computing and Signal Processing of Ministry of Education,Hefei,China,230601","institution_ids":["https://openalex.org/I143868143"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.3162829,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"9","issue":"1","first_page":"143","last_page":"159"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8607000112533569,"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":0.8607000112533569,"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":0.024700000882148743,"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":0.009200000204145908,"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/property","display_name":"Property (philosophy)","score":0.6234999895095825},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.6159999966621399},{"id":"https://openalex.org/keywords/optimization-problem","display_name":"Optimization problem","score":0.510200023651123},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.49869999289512634},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.48100000619888306},{"id":"https://openalex.org/keywords/evolutionary-algorithm","display_name":"Evolutionary algorithm","score":0.46140000224113464},{"id":"https://openalex.org/keywords/multi-objective-optimization","display_name":"Multi-objective optimization","score":0.37779998779296875},{"id":"https://openalex.org/keywords/minification","display_name":"Minification","score":0.3741999864578247}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7139999866485596},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6234999895095825},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6159999966621399},{"id":"https://openalex.org/C137836250","wikidata":"https://www.wikidata.org/wiki/Q984063","display_name":"Optimization problem","level":2,"score":0.510200023651123},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.49869999289512634},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.48100000619888306},{"id":"https://openalex.org/C159149176","wikidata":"https://www.wikidata.org/wiki/Q14489129","display_name":"Evolutionary algorithm","level":2,"score":0.46140000224113464},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.4415000081062317},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4361000061035156},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3806999921798706},{"id":"https://openalex.org/C68781425","wikidata":"https://www.wikidata.org/wiki/Q2052203","display_name":"Multi-objective optimization","level":2,"score":0.37779998779296875},{"id":"https://openalex.org/C147764199","wikidata":"https://www.wikidata.org/wiki/Q6865248","display_name":"Minification","level":2,"score":0.3741999864578247},{"id":"https://openalex.org/C105902424","wikidata":"https://www.wikidata.org/wiki/Q1197129","display_name":"Evolutionary computation","level":2,"score":0.34860000014305115},{"id":"https://openalex.org/C149672232","wikidata":"https://www.wikidata.org/wiki/Q337048","display_name":"Adaptive optimization","level":2,"score":0.3393000066280365},{"id":"https://openalex.org/C110850998","wikidata":"https://www.wikidata.org/wiki/Q5377895","display_name":"Engineering optimization","level":3,"score":0.3160000145435333},{"id":"https://openalex.org/C2992278830","wikidata":"https://www.wikidata.org/wiki/Q483921","display_name":"Adaptive evolution","level":3,"score":0.31200000643730164},{"id":"https://openalex.org/C2987595161","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Optimization algorithm","level":2,"score":0.30660000443458557},{"id":"https://openalex.org/C149364088","wikidata":"https://www.wikidata.org/wiki/Q185917","display_name":"Translation (biology)","level":4,"score":0.3061000108718872},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.3043000102043152},{"id":"https://openalex.org/C29282572","wikidata":"https://www.wikidata.org/wiki/Q16977029","display_name":"Derivative-free optimization","level":4,"score":0.28459998965263367},{"id":"https://openalex.org/C122357587","wikidata":"https://www.wikidata.org/wiki/Q6934508","display_name":"Multi-swarm optimization","level":3,"score":0.27810001373291016},{"id":"https://openalex.org/C109718341","wikidata":"https://www.wikidata.org/wiki/Q1385229","display_name":"Metaheuristic","level":2,"score":0.2709999978542328},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2508000135421753}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26599/bdma.2025.9020042","is_oa":true,"landing_page_url":"https://doi.org/10.26599/bdma.2025.9020042","pdf_url":null,"source":{"id":"https://openalex.org/S4210209060","display_name":"Big Data Mining and Analytics","issn_l":"2096-0654","issn":["2096-0654","2097-406X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311901","host_organization_name":"Tsinghua University Press","host_organization_lineage":["https://openalex.org/P4310311901"],"host_organization_lineage_names":["Tsinghua University Press"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Big Data Mining and Analytics","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.26599/bdma.2025.9020042","is_oa":true,"landing_page_url":"https://doi.org/10.26599/bdma.2025.9020042","pdf_url":null,"source":{"id":"https://openalex.org/S4210209060","display_name":"Big Data Mining and Analytics","issn_l":"2096-0654","issn":["2096-0654","2097-406X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311901","host_organization_name":"Tsinghua University Press","host_organization_lineage":["https://openalex.org/P4310311901"],"host_organization_lineage_names":["Tsinghua University Press"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Big Data Mining and Analytics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1757990252","https://openalex.org/W1988332799","https://openalex.org/W2023818227","https://openalex.org/W2034549041","https://openalex.org/W2085507535","https://openalex.org/W2139639793","https://openalex.org/W2145022288","https://openalex.org/W2146361541","https://openalex.org/W2151697120","https://openalex.org/W2153654820","https://openalex.org/W2160592148","https://openalex.org/W2764251381","https://openalex.org/W2884165914","https://openalex.org/W2900694120","https://openalex.org/W2901476322","https://openalex.org/W2914542247","https://openalex.org/W2956961449","https://openalex.org/W2963028280","https://openalex.org/W2997058986","https://openalex.org/W3096418018","https://openalex.org/W3106761016","https://openalex.org/W3116865743","https://openalex.org/W3128346632","https://openalex.org/W3137903636","https://openalex.org/W3158331815","https://openalex.org/W3174976929","https://openalex.org/W3200409365","https://openalex.org/W3212417448","https://openalex.org/W3217374538","https://openalex.org/W4210830424","https://openalex.org/W4225747854","https://openalex.org/W4285121215","https://openalex.org/W4285179478","https://openalex.org/W4290948309","https://openalex.org/W4294740519","https://openalex.org/W4309739325","https://openalex.org/W4313413487","https://openalex.org/W4317436054","https://openalex.org/W4318912574","https://openalex.org/W4319986489","https://openalex.org/W4353096267","https://openalex.org/W4381053565","https://openalex.org/W4385764326","https://openalex.org/W4387849025","https://openalex.org/W4389403827","https://openalex.org/W4392013378","https://openalex.org/W4399599768","https://openalex.org/W4401514170","https://openalex.org/W4412137748"],"related_works":[],"abstract_inverted_index":{"With":[0],"the":[1,85,95,98,118,142,157,169],"fast":[2],"development":[3],"of":[4,9,63,144,160,184],"artificial":[5],"intelligence,":[6],"a":[7,123,180],"lot":[8],"translation":[10,56],"methods":[11,14,36,57,60],"and":[12,58,68,137,150],"search":[13,59],"have":[15],"been":[16],"proposed":[17,170],"to":[18,30,55,83,117,127,174],"address":[19,84],"molecular":[20,87,152],"optimization":[21,81,88,153,159,190],"problems":[22,43,51,89],"in":[23,41,61,102],"drug":[24],"design,":[25],"which":[26,105,155,178],"enables":[27],"this":[28,74],"field":[29],"achieve":[31],"remarkable":[32],"progress.":[33],"However,":[34],"existing":[35],"still":[37],"encounter":[38],"great":[39],"difficulties":[40],"addressing":[42],"involving":[44],"more":[45,115,163,185],"than":[46,186],"three":[47],"properties,":[48,71],"since":[49],"these":[50],"pose":[52],"stiff":[53],"challenges":[54],"terms":[62],"acquiring":[64],"high-quality":[65,107],"training":[66],"data":[67],"balancing":[69],"multiple":[70],"respectively.":[72],"In":[73],"paper,":[75],"we":[76],"propose":[77],"an":[78],"adaptive":[79],"evolutionary":[80],"framework":[82,146,171],"many-property":[86],"(namely":[90],"MaOMO).":[91],"MaOMO":[92,121,145],"adaptively":[93],"identifies":[94],"property":[96,132,135],"with":[97,130],"largest":[99],"improvement":[100,183],"potential":[101],"each":[103],"iteration,":[104],"generates":[106],"molecules":[108,129],"as":[109,111],"efficiently":[110],"possible":[112],"by":[113],"devoting":[114],"efforts":[116],"property.":[119],"Besides,":[120],"adopts":[122],"dynamic":[124],"selection":[125],"strategy":[126],"select":[128],"large":[131],"improvement,":[133],"good":[134],"diversity,":[136],"structure":[138],"diversity.":[139],"We":[140],"investigate":[141],"performance":[143],"on":[147,188],"both":[148],"benchmark":[149],"practical":[151,189],"tasks,":[154],"involve":[156],"simultaneous":[158],"four":[161],"or":[162],"properties.":[164],"Experimental":[165],"results":[166],"show":[167],"that":[168],"is":[172],"superior":[173],"five":[175],"state-of-the-art":[176],"competitors,":[177],"achieves":[179],"success":[181],"rate":[182],"20%":[187],"tasks.":[191]},"counts_by_year":[],"updated_date":"2026-07-21T08:15:58.654021","created_date":"2025-12-09T00:00:00"}
