{"id":"https://openalex.org/W4405183594","doi":"https://doi.org/10.1186/s13321-024-00924-y","title":"Human-in-the-loop active learning for goal-oriented molecule generation","display_name":"Human-in-the-loop active learning for goal-oriented molecule generation","publication_year":2024,"publication_date":"2024-12-09","ids":{"openalex":"https://openalex.org/W4405183594","doi":"https://doi.org/10.1186/s13321-024-00924-y","pmid":"https://pubmed.ncbi.nlm.nih.gov/39654043"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-024-00924-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00924-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00924-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00924-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5098656956","display_name":"Yasmine Nahal","orcid":null},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]},{"id":"https://openalex.org/I9927081","display_name":"Aalto University","ror":"https://ror.org/020hwjq30","country_code":"FI","type":"education","lineage":["https://openalex.org/I9927081"]}],"countries":["FI","SE"],"is_corresponding":true,"raw_author_name":"Yasmine Nahal","raw_affiliation_strings":["Department of Computer Science, Aalto University, 02150, Espoo, Finland. yasmine.nahal@aalto.fi","Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden. yasmine.nahal@aalto.fi","Department of Computer Science, Aalto University, 02150, Espoo, Finland","Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Aalto University, 02150, Espoo, Finland. yasmine.nahal@aalto.fi","institution_ids":["https://openalex.org/I9927081"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden. yasmine.nahal@aalto.fi","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Department of Computer Science, Aalto University, 02150, Espoo, Finland","institution_ids":["https://openalex.org/I9927081"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084367043","display_name":"Janosch Menke","orcid":"https://orcid.org/0009-0004-9055-4484"},"institutions":[{"id":"https://openalex.org/I66862912","display_name":"Chalmers University of Technology","ror":"https://ror.org/040wg7k59","country_code":"SE","type":"education","lineage":["https://openalex.org/I66862912"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Janosch Menke","raw_affiliation_strings":["Department of Computer Science and Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036262531","display_name":"Julien Martinelli","orcid":"https://orcid.org/0000-0002-8900-6091"},"institutions":[{"id":"https://openalex.org/I15057530","display_name":"Universit\u00e9 de Bordeaux","ror":"https://ror.org/057qpr032","country_code":"FR","type":"education","lineage":["https://openalex.org/I15057530"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I4210106115","display_name":"Bordeaux Population Health","ror":"https://ror.org/00xzzba89","country_code":"FR","type":"facility","lineage":["https://openalex.org/I15057530","https://openalex.org/I154526488","https://openalex.org/I4210106115"]},{"id":"https://openalex.org/I4210119150","display_name":"Institut de Recherche Vaccinale","ror":"https://ror.org/02f9r3321","country_code":"FR","type":"facility","lineage":["https://openalex.org/I197681013","https://openalex.org/I4210116296","https://openalex.org/I4210119150"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Julien Martinelli","raw_affiliation_strings":["Inserm Bordeaux Population Health, Vaccine Research Institute, Universit\u00e9 de Bordeaux, Inria Bordeaux Sud-ouest, 33405, Talence, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inserm Bordeaux Population Health, Vaccine Research Institute, Universit\u00e9 de Bordeaux, Inria Bordeaux Sud-ouest, 33405, Talence, France","institution_ids":["https://openalex.org/I154526488","https://openalex.org/I15057530","https://openalex.org/I4210106115","https://openalex.org/I4210119150"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101444999","display_name":"Markus Heinonen","orcid":"https://orcid.org/0000-0002-7741-2279"},"institutions":[{"id":"https://openalex.org/I9927081","display_name":"Aalto University","ror":"https://ror.org/020hwjq30","country_code":"FI","type":"education","lineage":["https://openalex.org/I9927081"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Markus Heinonen","raw_affiliation_strings":["Department of Computer Science, Aalto University, 02150, Espoo, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Aalto University, 02150, Espoo, Finland","institution_ids":["https://openalex.org/I9927081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077283575","display_name":"Mikhail Kabeshov","orcid":"https://orcid.org/0009-0009-2290-6130"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Mikhail Kabeshov","raw_affiliation_strings":["Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030485362","display_name":"Jon Paul Janet","orcid":"https://orcid.org/0000-0001-7825-4797"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Jon Paul Janet","raw_affiliation_strings":["Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077542460","display_name":"Eva Nittinger","orcid":"https://orcid.org/0000-0001-7231-7996"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Eva Nittinger","raw_affiliation_strings":["Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), R&D, AstraZeneca, 412 96, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), R&D, AstraZeneca, 412 96, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076975589","display_name":"Ola Engkvist","orcid":"https://orcid.org/0000-0003-4970-6461"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]},{"id":"https://openalex.org/I66862912","display_name":"Chalmers University of Technology","ror":"https://ror.org/040wg7k59","country_code":"SE","type":"education","lineage":["https://openalex.org/I66862912"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Engkvist","raw_affiliation_strings":["Department of Computer Science and Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden","Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018305257","display_name":"Samuel Kaski","orcid":"https://orcid.org/0000-0003-1925-9154"},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]},{"id":"https://openalex.org/I9927081","display_name":"Aalto University","ror":"https://ror.org/020hwjq30","country_code":"FI","type":"education","lineage":["https://openalex.org/I9927081"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"Samuel Kaski","raw_affiliation_strings":["Department of Computer Science, Aalto University, 02150, Espoo, Finland","Department of Computer Science, University of Manchester, Manchester, M13 9PL, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Aalto University, 02150, Espoo, Finland","institution_ids":["https://openalex.org/I9927081"]},{"raw_affiliation_string":"Department of Computer Science, University of Manchester, Manchester, M13 9PL, United Kingdom","institution_ids":["https://openalex.org/I28407311"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5098656956"],"corresponding_institution_ids":["https://openalex.org/I4210143795","https://openalex.org/I9927081"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1945,"currency":"EUR","value_usd":2097},"fwci":5.2628,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":{"value":0.96400985,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"16","issue":"1","first_page":"138","last_page":"138"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9991000294685364,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9549999833106995,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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":0.7757999300956726},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6897696256637573},{"id":"https://openalex.org/keywords/oracle","display_name":"Oracle","score":0.6883798241615295},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.6341900825500488},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6205544471740723},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5317842960357666},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5298823118209839},{"id":"https://openalex.org/keywords/bridging","display_name":"Bridging (networking)","score":0.51618891954422},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.497391015291214},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.4834178686141968},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4828825294971466},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4305148720741272},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.4127756357192993},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.36974456906318665},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.10364818572998047}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7757999300956726},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6897696256637573},{"id":"https://openalex.org/C55166926","wikidata":"https://www.wikidata.org/wiki/Q2892946","display_name":"Oracle","level":2,"score":0.6883798241615295},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6341900825500488},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6205544471740723},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5317842960357666},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5298823118209839},{"id":"https://openalex.org/C174348530","wikidata":"https://www.wikidata.org/wiki/Q188635","display_name":"Bridging (networking)","level":2,"score":0.51618891954422},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.497391015291214},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.4834178686141968},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4828825294971466},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4305148720741272},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.4127756357192993},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.36974456906318665},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.10364818572998047},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.0}],"mesh":[],"locations_count":10,"locations":[{"id":"doi:10.1186/s13321-024-00924-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00924-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00924-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:39654043","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39654043","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pure.atira.dk:publications/d4cc0c45-f14f-44f1-8167-368bb650d831","is_oa":false,"landing_page_url":"https://research.manchester.ac.uk/en/publications/d4cc0c45-f14f-44f1-8167-368bb650d831","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nahal, Y, Menke, J, Martinelli, J, Heinonen, M, Kabeshov, M, Janet, J P, Nittinger, E, Engkvist, O & Kaski, S 2024, 'Human-in-the-loop active learning for goal-oriented molecule generation', Journal of Cheminformatics, vol. 16, no. 1, 138. https://doi.org/10.1186/s13321-024-00924-y","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:HAL:hal-04942779v1","is_oa":true,"landing_page_url":"https://hal.science/hal-04942779","pdf_url":"https://hal.science/hal-04942779/document","source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, 2024, 16 (1), pp.138. ⟨10.1186/s13321-024-00924-y⟩","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11629536","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11629536","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11629536/pdf/13321_2024_Article_924.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:research.chalmers.se:544413","is_oa":true,"landing_page_url":"https://research.chalmers.se/en/publication/544413","pdf_url":"https://research.chalmers.se/publication/544431/file/544431_Fulltext.pdf","source":{"id":"https://openalex.org/S4306402469","display_name":"Chalmers Research (Chalmers University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I66862912","host_organization_name":"Chalmers University of Technology","host_organization_lineage":["https://openalex.org/I66862912"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":null},{"id":"pmh:oai:aaltodoc.aalto.fi:123456789/132402","is_oa":true,"landing_page_url":"https://research.aalto.fi/en/publications/6f022394-4450-4806-a374-ab11497a46c4","pdf_url":null,"source":{"id":"https://openalex.org/S4306401663","display_name":"Aaltodoc (Aalto University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I9927081","host_organization_name":"Aalto University","host_organization_lineage":["https://openalex.org/I9927081"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:f323574a1df848b7b1dac1ab4505639a","is_oa":true,"landing_page_url":"https://doaj.org/article/f323574a1df848b7b1dac1ab4505639a","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-24 (2024)","raw_type":"article"},{"id":"pmh:oai:oskar-bordeaux.fr:20.500.12278/204818","is_oa":true,"landing_page_url":"https://oskar-bordeaux.fr/handle/20.500.12278/204818","pdf_url":null,"source":{"id":"https://openalex.org/S4306402569","display_name":"Oskar-Bordeaux (Universite de Bordeaux)","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":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article de revue"},{"id":"pmh:oai:research.chalmers.se:544431","is_oa":false,"landing_page_url":"https://research.chalmers.se/en/publication/5490b520-c090-4e36-a8b0-51f47689b066","pdf_url":null,"source":{"id":"https://openalex.org/S4306402469","display_name":"Chalmers Research (Chalmers University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I66862912","host_organization_name":"Chalmers University of Technology","host_organization_lineage":["https://openalex.org/I66862912"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":null}],"best_oa_location":{"id":"doi:10.1186/s13321-024-00924-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00924-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00924-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G223242278","display_name":"Advanced machine learning for Innovative Drug Discovery","funder_award_id":"956832","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G448529986","display_name":null,"funder_award_id":"EP/W002973/1","funder_id":"https://openalex.org/F4320314731","funder_display_name":"UK Research and Innovation"},{"id":"https://openalex.org/G8481460831","display_name":null,"funder_award_id":"956832","funder_id":"https://openalex.org/F4320335254","funder_display_name":"Horizon 2020"}],"funders":[{"id":"https://openalex.org/F4320314731","display_name":"UK Research and Innovation","ror":"https://ror.org/001aqnf71"},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321108","display_name":"Academy of Finland","ror":"https://ror.org/05k73zm37"},{"id":"https://openalex.org/F4320322327","display_name":"Knut och Alice Wallenbergs Stiftelse","ror":"https://ror.org/004hzzk67"},{"id":"https://openalex.org/F4320332050","display_name":"Finnish Center for Artificial Intelligence","ror":null},{"id":"https://openalex.org/F4320335254","display_name":"Horizon 2020","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4405183594.pdf","grobid_xml":"https://content.openalex.org/works/W4405183594.grobid-xml"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W1988037271","https://openalex.org/W1995875735","https://openalex.org/W2022476850","https://openalex.org/W2034549041","https://openalex.org/W2040826404","https://openalex.org/W2096541451","https://openalex.org/W2151697120","https://openalex.org/W2160592148","https://openalex.org/W2177317049","https://openalex.org/W2529996553","https://openalex.org/W2578240541","https://openalex.org/W2593632281","https://openalex.org/W2610148085","https://openalex.org/W2752843037","https://openalex.org/W2773987374","https://openalex.org/W2887447356","https://openalex.org/W2903158431","https://openalex.org/W2911964244","https://openalex.org/W2967236168","https://openalex.org/W3006560560","https://openalex.org/W3023042104","https://openalex.org/W3094553402","https://openalex.org/W3098269892","https://openalex.org/W3100751385","https://openalex.org/W3104956673","https://openalex.org/W3109761663","https://openalex.org/W3116865743","https://openalex.org/W3143491409","https://openalex.org/W3181995918","https://openalex.org/W3206377390","https://openalex.org/W4220798957","https://openalex.org/W4220887735","https://openalex.org/W4221062742","https://openalex.org/W4292289324","https://openalex.org/W4313339550","https://openalex.org/W4319986489","https://openalex.org/W4376891107","https://openalex.org/W4381252028","https://openalex.org/W4381716338","https://openalex.org/W4383047200","https://openalex.org/W4401589835","https://openalex.org/W6910559479"],"related_works":["https://openalex.org/W2746158299","https://openalex.org/W1969085205","https://openalex.org/W1977382278","https://openalex.org/W1970841929","https://openalex.org/W2985099987","https://openalex.org/W2309296013","https://openalex.org/W3005120176","https://openalex.org/W2055287694","https://openalex.org/W1889266910","https://openalex.org/W2325795844"],"abstract_inverted_index":{"Machine":[0],"learning":[1,105],"(ML)":[2],"systems":[3],"have":[4],"enabled":[5],"the":[6,58,62,75,116,128,149,165,198,238],"modelling":[7],"of":[8,61,77,84,118,160,167,229],"quantitative":[9],"structure-property":[10],"relationships":[11,15],"(QSPR)":[12],"and":[13,107,176,187,207,252,272,311,320],"structure-activity":[14],"(QSAR)":[16],"using":[17],"existing":[18,324],"experimental":[19,91],"data":[20],"to":[21,45,54,57,110,135,147,174,190,218,255,267,284,323],"predict":[22],"target":[23,86],"properties":[24,231],"for":[25,139,184,259],"new":[26],"molecules.":[27,163,241],"These":[28],"property":[29,112,193,216,257,292],"predictors":[30,217,258,280],"hold":[31],"significant":[32],"potential":[33],"in":[34,74,152,197,269],"accelerating":[35],"drug":[36],"discovery":[37],"by":[38,67,121,141],"guiding":[39],"generative":[40,68,122],"artificial":[41],"intelligence":[42],"(AI)":[43],"agents":[44],"explore":[46],"desired":[47],"chemical":[48,276,318],"spaces.":[49],"However,":[50],"they":[51],"often":[52],"struggle":[53],"generalize":[55],"due":[56,173],"limited":[59,199],"scope":[60],"training":[63,200,325],"data.":[64,201,326],"When":[65],"optimized":[66],"agents,":[69],"this":[70,95],"limitation":[71],"can":[72],"result":[73],"generation":[76],"molecules":[78,138,286],"with":[79,221,278],"artificially":[80],"high":[81],"predicted":[82,230,291],"probabilities":[83],"satisfying":[85],"properties,":[87],"which":[88],"subsequently":[89,161],"fail":[90],"validation.":[92],"To":[93],"address":[94],"challenge,":[96],"we":[97,179,225],"propose":[98,180],"an":[99,142,246],"adaptive":[100],"approach":[101,214,264],"that":[102,212,249,274,287],"integrates":[103,250],"active":[104],"(AL)":[106],"iterative":[108],"feedback":[109,271],"refine":[111,256],"predictors,":[113,194],"thereby":[114],"improving":[115],"outcomes":[117],"their":[119,185],"optimization":[120],"AI":[123],"agents.":[124],"Our":[125],"method":[126],"leverages":[127,281],"Expected":[129],"Predictive":[130],"Information":[131],"Gain":[132],"(EPIG)":[133],"criterion":[134],"select":[136],"additional":[137],"evaluation":[140],"oracle.":[143],"This":[144,263],"process":[145],"aims":[146],"provide":[148],"greatest":[150],"reduction":[151],"predictive":[153],"uncertainty,":[154],"enabling":[155],"more":[156],"accurate":[157],"model":[158],"evaluations":[159,203],"generated":[162,240],"Recognizing":[164],"impracticality":[166],"immediate":[168],"wet-lab":[169],"or":[170],"physics-based":[171],"experiments":[172,210],"time":[175],"logistical":[177],"constraints,":[178],"leveraging":[181],"human":[182,253,270,282],"experts":[183],"cost-effectiveness":[186],"domain":[188],"knowledge":[189],"effectively":[191],"augment":[192],"bridging":[195],"gaps":[196],"Empirical":[202],"through":[204],"both":[205],"simulated":[206],"real":[208],"human-in-the-loop":[209],"demonstrate":[211],"our":[213],"refines":[215],"better":[219],"align":[220],"oracle":[222,299],"assessments.":[223],"Additionally,":[224,301],"observe":[226],"improved":[227,235],"accuracy":[228],"as":[232,234,307],"well":[233],"drug-likeness":[236],"among":[237],"top-ranking":[239],"SCIENTIFIC":[242],"CONTRIBUTION:":[243],"We":[244],"present":[245],"adaptable":[247],"framework":[248],"AL":[251],"expertise":[254],"goal-oriented":[260],"molecule":[261],"generation.":[262],"is":[265],"robust":[266],"noise":[268],"ensures":[273],"navigating":[275],"space":[277,319],"human-refined":[279],"insights":[283],"identify":[285],"not":[288],"only":[289],"satisfy":[290],"profiles":[293],"but":[294],"also":[295],"score":[296],"highly":[297],"on":[298],"models.":[300],"it":[302],"prioritizes":[303],"practical":[304],"characteristics":[305],"such":[306],"drug-likeness,":[308],"synthetic":[309],"accessibility,":[310],"a":[312],"favorable":[313],"balance":[314],"between":[315],"exploring":[316],"diverse":[317],"exploiting":[321],"similarity":[322]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":13}],"updated_date":"2026-07-03T08:13:44.112507","created_date":"2025-10-10T00:00:00"}