{"id":"https://openalex.org/W4403429681","doi":"https://doi.org/10.1145/3638530.3654410","title":"Exploring a Small Molecule Property Prediction Model with Optimal Comprehensive Performance through Multi-Objective Optimization Algorithms","display_name":"Exploring a Small Molecule Property Prediction Model with Optimal Comprehensive Performance through Multi-Objective Optimization Algorithms","publication_year":2024,"publication_date":"2024-07-14","ids":{"openalex":"https://openalex.org/W4403429681","doi":"https://doi.org/10.1145/3638530.3654410"},"language":"en","primary_location":{"id":"doi:10.1145/3638530.3654410","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3638530.3654410","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/A5101977021","display_name":"Junfeng Zhao","orcid":"https://orcid.org/0000-0002-5271-1715"},"institutions":[{"id":"https://openalex.org/I9224756","display_name":"Northeastern University","ror":"https://ror.org/03awzbc87","country_code":"CN","type":"education","lineage":["https://openalex.org/I9224756"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Junfeng Zhao","raw_affiliation_strings":["Northeastern University, Shenyang, China"],"raw_orcid":"https://orcid.org/0000-0002-5271-1715","affiliations":[{"raw_affiliation_string":"Northeastern University, Shenyang, China","institution_ids":["https://openalex.org/I9224756"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080304378","display_name":"Lixin Tang","orcid":"https://orcid.org/0000-0002-9950-5169"},"institutions":[{"id":"https://openalex.org/I9224756","display_name":"Northeastern University","ror":"https://ror.org/03awzbc87","country_code":"CN","type":"education","lineage":["https://openalex.org/I9224756"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lixin Tang","raw_affiliation_strings":["Northeastern University, Shenyang, China"],"raw_orcid":"https://orcid.org/0000-0002-9950-5169","affiliations":[{"raw_affiliation_string":"Northeastern University, Shenyang, China","institution_ids":["https://openalex.org/I9224756"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111999543","display_name":"Y. Y. Shuai","orcid":"https://orcid.org/0009-0002-2654-1182"},"institutions":[{"id":"https://openalex.org/I4210109434","display_name":"Xinyu University","ror":"https://ror.org/021xwcd05","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210109434"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yong Shuai","raw_affiliation_strings":["Xinyu Iron & Steel Co., Ltd., Xinyu, China"],"raw_orcid":"https://orcid.org/0009-0002-2654-1182","affiliations":[{"raw_affiliation_string":"Xinyu Iron & Steel Co., Ltd., Xinyu, China","institution_ids":["https://openalex.org/I4210109434"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"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":0.5,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"707","last_page":"710"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9496999979019165,"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":0.666670560836792},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6451934576034546},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.5378555059432983},{"id":"https://openalex.org/keywords/optimization-algorithm","display_name":"Optimization algorithm","score":0.4701559543609619},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.40393534302711487},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1915600299835205}],"concepts":[{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.666670560836792},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6451934576034546},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.5378555059432983},{"id":"https://openalex.org/C2987595161","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Optimization algorithm","level":2,"score":0.4701559543609619},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.40393534302711487},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1915600299835205},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3638530.3654410","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3638530.3654410","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":[],"awards":[{"id":"https://openalex.org/G5303336969","display_name":null,"funder_award_id":"72192830","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G852931893","display_name":null,"funder_award_id":"72192831","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"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":6,"referenced_works":["https://openalex.org/W2080635178","https://openalex.org/W2790960441","https://openalex.org/W2884165914","https://openalex.org/W3024819430","https://openalex.org/W3183931249","https://openalex.org/W4281992305"],"related_works":["https://openalex.org/W4366549320","https://openalex.org/W4287863136","https://openalex.org/W3006015132","https://openalex.org/W2965078190","https://openalex.org/W2140656843","https://openalex.org/W3040644038","https://openalex.org/W4394870774","https://openalex.org/W4311207076","https://openalex.org/W3203633096","https://openalex.org/W2355226480"],"abstract_inverted_index":{"The":[0,99],"evolution":[1,81],"of":[2,19,24,30,72,88,96,112,141],"artificial":[3],"intelligence":[4],"has":[5],"given":[6],"rise":[7],"to":[8,62,84,102],"numerous":[9],"machine":[10],"learning":[11],"(ML)":[12],"models":[13,32],"for":[14,42,68,138],"predicting":[15,69],"the":[16,22,77,86,89,94,97,109,113,116,124],"structural":[17],"properties":[18,71,140],"materials,":[20],"expediting":[21],"process":[23],"new":[25],"material":[26],"development.":[27],"However,":[28],"many":[29],"these":[31],"have":[33],"parameters":[34],"set":[35],"based":[36],"on":[37],"empirical":[38],"knowledge,":[39],"lacking":[40],"validation":[41],"optimality":[43],"or":[44],"multi-objective":[45,129],"fitness.":[46],"In":[47],"this":[48],"study,":[49],"we":[50],"employ":[51],"a":[52,64,147],"fusion":[53],"modeling":[54],"approach":[55],"that":[56,106,123],"integrates":[57],"physical":[58],"mechanisms":[59],"with":[60],"ML":[61],"construct":[63],"neural":[65],"network":[66,90],"model":[67,114,126],"multiple":[70,139],"small":[73,142],"molecules.":[74],"We":[75],"utilize":[76],"non-dominated":[78],"sorting":[79],"differential":[80],"(NSDE)":[82],"algorithm":[83],"explore":[85],"dimensions":[87],"input":[91],"data":[92],"and":[93,115,152],"structure":[95],"network.":[98],"goal":[100],"is":[101],"identify":[103],"feasible":[104],"solutions":[105],"simultaneously":[107],"optimize":[108],"predictive":[110,136,150],"performance":[111,151],"training":[117,153],"time":[118,154],"cost.":[119],"Experimental":[120],"results":[121],"show":[122],"trained":[125],"determined":[127],"by":[128],"optimization":[130],"(MOP)":[131],"not":[132],"only":[133],"exhibits":[134],"outstanding":[135],"capabilities":[137],"molecules":[143],"but":[144],"also":[145],"achieves":[146],"balance":[148],"between":[149],"cost,":[155],"showcasing":[156],"excellent":[157],"comprehensive":[158],"performance.":[159]},"counts_by_year":[],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}