{"id":"https://openalex.org/W4413209121","doi":"https://doi.org/10.1145/3712255.3734339","title":"Interpreting Machine Learning Pipelines Produced by Evolutionary AutoML for Biochemical Property Prediction","display_name":"Interpreting Machine Learning Pipelines Produced by Evolutionary AutoML for Biochemical Property Prediction","publication_year":2025,"publication_date":"2025-07-14","ids":{"openalex":"https://openalex.org/W4413209121","doi":"https://doi.org/10.1145/3712255.3734339"},"language":"en","primary_location":{"id":"doi:10.1145/3712255.3734339","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3712255.3734339","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/A5010414038","display_name":"Alex G. C. de S\u00e1","orcid":"https://orcid.org/0000-0002-7276-7839"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]},{"id":"https://openalex.org/I142471025","display_name":"Baker Heart and Diabetes Institute","ror":"https://ror.org/03rke0285","country_code":"AU","type":"nonprofit","lineage":["https://openalex.org/I142471025"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Alex G. C. de S\u00e1","raw_affiliation_strings":["Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne, Victoria, Australia","School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia"],"affiliations":[{"raw_affiliation_string":"Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne, Victoria, Australia","institution_ids":["https://openalex.org/I142471025"]},{"raw_affiliation_string":"School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009911024","display_name":"Gisele L. Pappa","orcid":"https://orcid.org/0000-0002-0349-4494"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Gisele L. Pappa","raw_affiliation_strings":["Computer Science Department, Universidade Federal de Minas Gerais, Belo Horizonte, Queensland, Brazil"],"affiliations":[{"raw_affiliation_string":"Computer Science Department, Universidade Federal de Minas Gerais, Belo Horizonte, Queensland, Brazil","institution_ids":["https://openalex.org/I110200422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087201377","display_name":"Alex A. Freitas","orcid":"https://orcid.org/0000-0001-9825-4700"},"institutions":[{"id":"https://openalex.org/I20581793","display_name":"University of Kent","ror":"https://ror.org/00xkeyj56","country_code":"GB","type":"education","lineage":["https://openalex.org/I20581793"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alex A. Freitas","raw_affiliation_strings":["School of Computing, University of Kent, Canterbury, Kent, United Kingdom"],"affiliations":[{"raw_affiliation_string":"School of Computing, University of Kent, Canterbury, Kent, United Kingdom","institution_ids":["https://openalex.org/I20581793"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091903225","display_name":"David B. Ascher","orcid":"https://orcid.org/0000-0003-2948-2413"},"institutions":[{"id":"https://openalex.org/I142471025","display_name":"Baker Heart and Diabetes Institute","ror":"https://ror.org/03rke0285","country_code":"AU","type":"nonprofit","lineage":["https://openalex.org/I142471025"]},{"id":"https://openalex.org/I165143802","display_name":"University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"David B. Ascher","raw_affiliation_strings":["Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne, Victoria, Australia","School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia"],"affiliations":[{"raw_affiliation_string":"Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne, Victoria, Australia","institution_ids":["https://openalex.org/I142471025"]},{"raw_affiliation_string":"School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia","institution_ids":["https://openalex.org/I165143802"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5010414038"],"corresponding_institution_ids":["https://openalex.org/I142471025","https://openalex.org/I165143802"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.30578512,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"1944","last_page":"1952"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9976999759674072,"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":0.9976999759674072,"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/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.9887999892234802,"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"}},{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9747999906539917,"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":0.7027350664138794},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.554132342338562},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5487013459205627},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5000097751617432},{"id":"https://openalex.org/keywords/pipeline-transport","display_name":"Pipeline transport","score":0.47553253173828125},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.17539525032043457},{"id":"https://openalex.org/keywords/philosophy","display_name":"Philosophy","score":0.08381760120391846},{"id":"https://openalex.org/keywords/mechanical-engineering","display_name":"Mechanical engineering","score":0.04872715473175049}],"concepts":[{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.7027350664138794},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.554132342338562},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5487013459205627},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5000097751617432},{"id":"https://openalex.org/C175309249","wikidata":"https://www.wikidata.org/wiki/Q725864","display_name":"Pipeline transport","level":2,"score":0.47553253173828125},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.17539525032043457},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.08381760120391846},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.04872715473175049},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1145/3712255.3734339","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3712255.3734339","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"},{"id":"pmh:oai:kar.kent.ac.uk:110941","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3712255.3734339>)","pdf_url":null,"source":{"id":"https://openalex.org/S4377196264","display_name":"Kent Academic Repository (University of Kent)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I20581793","host_organization_name":"University of Kent","host_organization_lineage":["https://openalex.org/I20581793"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"PeerReviewed"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1983770999","https://openalex.org/W2009867031","https://openalex.org/W2014858249","https://openalex.org/W2295598076","https://openalex.org/W2525356667","https://openalex.org/W2593436234","https://openalex.org/W2810023675","https://openalex.org/W2888936354","https://openalex.org/W2997546679","https://openalex.org/W2999309192","https://openalex.org/W3154258817","https://openalex.org/W3176891121","https://openalex.org/W4220982113","https://openalex.org/W4292477447","https://openalex.org/W4293022979","https://openalex.org/W4379016428","https://openalex.org/W4385674832","https://openalex.org/W4386766213","https://openalex.org/W4393936599","https://openalex.org/W4395053803","https://openalex.org/W4400222530","https://openalex.org/W4405074077","https://openalex.org/W4409225639"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4387369504","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W3107602296","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"Machine":[0],"learning":[1,61],"(ML)":[2],"has":[3,63],"been":[4],"playing":[5],"a":[6,42,77],"crucial":[7],"role":[8],"in":[9,55,87],"drug":[10],"discovery,":[11],"mainly":[12],"through":[13],"quantitative":[14],"structure-activity":[15],"relationship":[16],"models":[17],"that":[18,114,150],"relate":[19],"molecular":[20],"structures":[21],"to":[22,41,48,50,65,133],"properties,":[23],"such":[24],"as":[25],"absorption,":[26],"distribution,":[27],"metabolism,":[28],"excretion,":[29],"and":[30,46,89,136,189],"toxicity":[31],"(ADMET)":[32],"properties.":[33],"However,":[34],"traditional":[35],"ML":[36,74,123,172,190,196],"approaches":[37],"often":[38,92],"lack":[39,93],"customisation":[40],"particular":[43],"biochemical":[44,52,111,183],"task":[45],"fail":[47],"generalise":[49],"new":[51],"spaces,":[53],"resulting":[54],"reduced":[56],"predictive":[57,198],"performance.":[58,199],"Automated":[59],"machine":[60],"(AutoML)":[62],"emerged":[64],"address":[66],"these":[67],"limitations":[68],"by":[69,176],"automatically":[70],"selecting":[71],"the":[72,121,138,151,165,171,177,195],"suitable":[73],"pipelines":[75],"for":[76,110,119],"given":[78],"input":[79],"dataset.":[80],"Despite":[81],"its":[82,90],"potential,":[83],"AutoML":[84,108,153,178],"is":[85],"underutilised":[86],"cheminformatics,":[88],"decisions":[91],"interpretability,":[94],"reducing":[95],"user":[96],"trust":[97],"-":[98],"especially":[99],"among":[100,170],"non-experts.":[101],"Accordingly,":[102],"this":[103],"paper":[104],"proposes":[105],"an":[106,116],"evolutionary":[107],"method":[109,154,179],"property":[112],"prediction":[113],"outputs":[115],"interpretable":[117,166],"model":[118],"understanding":[120],"evolved":[122],"pipelines.":[124],"It":[125],"combines":[126],"grammar-based":[127],"genetic":[128],"programming":[129],"with":[130],"Bayesian":[131,167],"networks":[132],"guide":[134],"search":[135],"enhance":[137],"searched":[139],"pipelines'":[140,173,197],"interpretability.":[141],"The":[142],"evaluation":[143],"on":[144],"12":[145],"benchmark":[146],"ADMET":[147],"datasets":[148],"showed":[149],"proposed":[152],"obtained":[155],"similar":[156],"or":[157],"better":[158],"results":[159],"than":[160],"three":[161],"existing":[162],"methods.":[163],"Additionally,":[164],"network":[168],"identified,":[169],"components":[174,181,193],"generated":[175],"(i.e.":[180],"like":[182],"feature":[184],"extraction":[185],"methods,":[186],"preprocessing":[187],"techniques":[188],"algorithms),":[191],"which":[192],"affect":[194]},"counts_by_year":[],"updated_date":"2025-12-28T23:10:05.387466","created_date":"2025-10-10T00:00:00"}