{"id":"https://openalex.org/W4410948612","doi":"https://doi.org/10.1021/acs.jcim.5c00584","title":"Molecular Optimization Based on a Monte Carlo Tree Search and Multiobjective Genetic Algorithm","display_name":"Molecular Optimization Based on a Monte Carlo Tree Search and Multiobjective Genetic Algorithm","publication_year":2025,"publication_date":"2025-06-02","ids":{"openalex":"https://openalex.org/W4410948612","doi":"https://doi.org/10.1021/acs.jcim.5c00584","pmid":"https://pubmed.ncbi.nlm.nih.gov/40456025"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00584","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00584","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5100632374","display_name":"Chong Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I88830068","display_name":"Shaanxi Normal University","ror":"https://ror.org/0170z8493","country_code":"CN","type":"education","lineage":["https://openalex.org/I88830068"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chong Zhang","raw_affiliation_strings":["School of Computer Science","Shaanxi Normal University"],"affiliations":[{"raw_affiliation_string":"School of Computer Science","institution_ids":[]},{"raw_affiliation_string":"Shaanxi Normal University","institution_ids":["https://openalex.org/I88830068"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036290578","display_name":"Cai Dai","orcid":"https://orcid.org/0000-0002-2144-1177"},"institutions":[{"id":"https://openalex.org/I88830068","display_name":"Shaanxi Normal University","ror":"https://ror.org/0170z8493","country_code":"CN","type":"education","lineage":["https://openalex.org/I88830068"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Cai Dai","raw_affiliation_strings":["School of Computer Science","Shaanxi Normal University"],"affiliations":[{"raw_affiliation_string":"School of Computer Science","institution_ids":[]},{"raw_affiliation_string":"Shaanxi Normal University","institution_ids":["https://openalex.org/I88830068"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058768577","display_name":"Xiujuan Lei","orcid":"https://orcid.org/0000-0002-9901-1732"},"institutions":[{"id":"https://openalex.org/I88830068","display_name":"Shaanxi Normal University","ror":"https://ror.org/0170z8493","country_code":"CN","type":"education","lineage":["https://openalex.org/I88830068"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiujuan Lei","raw_affiliation_strings":["School of Computer Science","Shaanxi Normal University"],"affiliations":[{"raw_affiliation_string":"School of Computer Science","institution_ids":[]},{"raw_affiliation_string":"Shaanxi Normal University","institution_ids":["https://openalex.org/I88830068"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5036290578"],"corresponding_institution_ids":["https://openalex.org/I88830068"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.15402912,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"12","first_page":"5973","last_page":"5988"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9957000017166138,"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/T11053","display_name":"Process Optimization and Integration","score":0.9889000058174133,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7020590901374817},{"id":"https://openalex.org/keywords/monte-carlo-tree-search","display_name":"Monte Carlo tree search","score":0.614993691444397},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.5254862904548645},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"Genetic algorithm","score":0.5214590430259705},{"id":"https://openalex.org/keywords/tree","display_name":"Tree (set theory)","score":0.5016777515411377},{"id":"https://openalex.org/keywords/multi-objective-optimization","display_name":"Multi-objective optimization","score":0.48168453574180603},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.47324830293655396},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4366593360900879},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4060394763946533},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.3471871018409729},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.16617411375045776}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7020590901374817},{"id":"https://openalex.org/C46149586","wikidata":"https://www.wikidata.org/wiki/Q11785332","display_name":"Monte Carlo tree search","level":3,"score":0.614993691444397},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.5254862904548645},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.5214590430259705},{"id":"https://openalex.org/C113174947","wikidata":"https://www.wikidata.org/wiki/Q2859736","display_name":"Tree (set theory)","level":2,"score":0.5016777515411377},{"id":"https://openalex.org/C68781425","wikidata":"https://www.wikidata.org/wiki/Q2052203","display_name":"Multi-objective optimization","level":2,"score":0.48168453574180603},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.47324830293655396},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4366593360900879},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4060394763946533},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.3471871018409729},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.16617411375045776},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000098434","descriptor_name":"Genetic Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098434","descriptor_name":"Genetic Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00584","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00584","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40456025","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40456025","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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1170839758","display_name":null,"funder_award_id":"61806120","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G1832711192","display_name":null,"funder_award_id":"2022JM-354","funder_id":"https://openalex.org/F4320336567","funder_display_name":"Natural Science Basic Research Program of Shaanxi Province"},{"id":"https://openalex.org/G3342339790","display_name":null,"funder_award_id":"2017JQ6063","funder_id":"https://openalex.org/F4320336565","funder_display_name":"Key Science and Technology Program of Shaanxi Province"},{"id":"https://openalex.org/G6193601323","display_name":null,"funder_award_id":"61502290","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6221880073","display_name":null,"funder_award_id":"GK202003071","funder_id":"https://openalex.org/F4320335787","funder_display_name":"Fundamental Research Funds for the Central Universities"},{"id":"https://openalex.org/G6485970289","display_name":null,"funder_award_id":"2015M582606","funder_id":"https://openalex.org/F4320321543","funder_display_name":"China Postdoctoral Science Foundation"},{"id":"https://openalex.org/G7417567555","display_name":null,"funder_award_id":"61672334","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G796006049","display_name":null,"funder_award_id":"12271326","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8333223824","display_name":null,"funder_award_id":"62102304","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G840887554","display_name":null,"funder_award_id":"2015GY016","funder_id":"https://openalex.org/F4320336565","funder_display_name":"Key Science and Technology Program of Shaanxi Province"},{"id":"https://openalex.org/G8686470721","display_name":null,"funder_award_id":"61673251","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/F4320321543","display_name":"China Postdoctoral Science Foundation","ror":"https://ror.org/0426zh255"},{"id":"https://openalex.org/F4320335787","display_name":"Fundamental Research Funds for the Central Universities","ror":null},{"id":"https://openalex.org/F4320336565","display_name":"Key Science and Technology Program of Shaanxi Province","ror":null},{"id":"https://openalex.org/F4320336567","display_name":"Natural Science Basic Research Program of Shaanxi Province","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W1979845492","https://openalex.org/W1994387584","https://openalex.org/W2022485595","https://openalex.org/W2024008934","https://openalex.org/W2034549041","https://openalex.org/W2085507535","https://openalex.org/W2116661285","https://openalex.org/W2126105956","https://openalex.org/W2126316555","https://openalex.org/W2134273615","https://openalex.org/W2134967712","https://openalex.org/W2160592148","https://openalex.org/W2169678694","https://openalex.org/W2345888804","https://openalex.org/W2557894284","https://openalex.org/W2622826845","https://openalex.org/W2883918740","https://openalex.org/W2900090807","https://openalex.org/W2914542247","https://openalex.org/W2986232138","https://openalex.org/W2990138404","https://openalex.org/W2992586577","https://openalex.org/W3036527662","https://openalex.org/W3043611443","https://openalex.org/W3080671367","https://openalex.org/W3096097684","https://openalex.org/W3099414221","https://openalex.org/W3104757324","https://openalex.org/W3121085039","https://openalex.org/W3126415747","https://openalex.org/W3148921802","https://openalex.org/W3158535672","https://openalex.org/W3200806939","https://openalex.org/W3215957353","https://openalex.org/W4211238337","https://openalex.org/W4213070269","https://openalex.org/W4285121215","https://openalex.org/W4285796263","https://openalex.org/W4287626800","https://openalex.org/W4290948309","https://openalex.org/W4294740519","https://openalex.org/W4319869596","https://openalex.org/W4380202354","https://openalex.org/W4387619065","https://openalex.org/W4388928955","https://openalex.org/W4389159869","https://openalex.org/W4390498576","https://openalex.org/W4390789080","https://openalex.org/W4395053803","https://openalex.org/W4399781535","https://openalex.org/W4400723156","https://openalex.org/W4401071569","https://openalex.org/W4402814842","https://openalex.org/W4405845418"],"related_works":["https://openalex.org/W2571592646","https://openalex.org/W4247855592","https://openalex.org/W2740304877","https://openalex.org/W2978000411","https://openalex.org/W4226164546","https://openalex.org/W2766259847","https://openalex.org/W2112583639","https://openalex.org/W2567165815","https://openalex.org/W346633817","https://openalex.org/W2563266764"],"abstract_inverted_index":{"In":[0],"the":[1,6,78,128,136,157],"realm":[2],"of":[3,82,130],"medicinal":[4],"chemistry,":[5],"predominant":[7],"challenge":[8],"in":[9,13,106,156,173],"molecular":[10,16,64,131,152,180],"design":[11],"lies":[12],"managing":[14],"extensive":[15,151],"data":[17,154],"sets":[18,155],"and":[19,69,88,111,119,142,178,191],"effectively":[20,160],"screening":[21],"for,":[22],"as":[23,25],"well":[24],"preserving,":[26],"molecules":[27,138],"with":[28,66,99],"potential":[29],"value.":[30],"Traditional":[31],"methodologies":[32],"typically":[33],"utilize":[34],"deep":[35,50],"learning":[36,51],"models":[37,52],"or":[38],"genetic":[39,60],"algorithms":[40,61],"(GA)":[41],"for":[42,187],"optimization,":[43,175],"yet":[44],"each":[45],"approach":[46],"has":[47],"inherent":[48],"limitations:":[49],"are":[53,139],"constrained":[54],"by":[55],"substantial":[56],"computational":[57],"resource":[58,163],"demands;":[59],"often":[62],"yield":[63],"structures":[65,132],"low":[67],"validity":[68,129],"feasibility.":[70],"To":[71],"overcome":[72],"these":[73],"challenges,":[74],"we":[75],"have":[76],"developed":[77],"Molecular":[79],"multiobjective":[80,174],"optimization":[81,109],"Monte":[83],"Carlo":[84],"Tree":[85],"Search":[86],"(MCTS)":[87],"Non-Superiority":[89],"Ranking":[90],"Genetic":[91],"Algorithm":[92],"II":[93],"(NSGA-II)-MNopt,":[94],"which":[95],"ingeniously":[96],"integrates":[97],"MCTS":[98,124],"NSGA-II.":[100],"Specifically,":[101],"NSGA-II":[102],"demonstrates":[103],"unique":[104],"strengths":[105],"balancing":[107],"multiple":[108],"objectives":[110],"achieves":[112],"rapid":[113],"performance":[114],"through":[115],"its":[116],"crowding":[117],"distance":[118],"nondominated":[120],"ordering":[121],"mechanisms,":[122],"while":[123],"focuses":[125],"on":[126,150],"enhancing":[127],"to":[133],"ensure":[134],"that":[135,168],"generated":[137],"both":[140],"desirable":[141],"feasible.":[143],"Notably,":[144],"MNopt":[145,169],"does":[146],"not":[147],"require":[148],"reliance":[149],"training":[153],"initial":[158],"stages,":[159],"mitigating":[161],"excessive":[162],"consumption.":[164],"Experimental":[165],"results":[166],"demonstrate":[167],"surpasses":[170],"existing":[171],"techniques":[172],"generating":[176],"effective":[177],"diverse":[179],"structures,":[181],"thereby":[182],"offering":[183],"a":[184],"crucial":[185],"tool":[186],"novel":[188],"drug":[189],"discovery":[190],"materials":[192],"science.":[193]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}