{"id":"https://openalex.org/W3100358278","doi":"https://doi.org/10.1186/s13321-021-00497-0","title":"Molecular optimization by capturing chemist\u2019s intuition using deep neural networks","display_name":"Molecular optimization by capturing chemist\u2019s intuition using deep neural networks","publication_year":2021,"publication_date":"2021-03-20","ids":{"openalex":"https://openalex.org/W3100358278","doi":"https://doi.org/10.1186/s13321-021-00497-0","mag":"3100358278","pmid":"https://pubmed.ncbi.nlm.nih.gov/33743817"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-021-00497-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-021-00497-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-021-00497-0","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/s13321-021-00497-0","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5089237271","display_name":"Jiazhen He","orcid":"https://orcid.org/0000-0001-5848-8318"},"institutions":[{"id":"https://openalex.org/I4210113007","display_name":"AstraZeneca (Netherlands)","ror":"https://ror.org/021tmn508","country_code":"NL","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210113007"]},{"id":"https://openalex.org/I4210137263","display_name":"AstraZeneca (Finland)","ror":"https://ror.org/035n56j11","country_code":"FI","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210137263"]},{"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":["FI","NL","SE"],"is_corresponding":true,"raw_author_name":"Jiazhen He","raw_affiliation_strings":["Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. jiazhen.he@astrazeneca.com","Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":"https://orcid.org/0000-0001-5848-8318","affiliations":[{"raw_affiliation_string":"Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. jiazhen.he@astrazeneca.com","institution_ids":["https://openalex.org/I4210113007","https://openalex.org/I4210137263","https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004504841","display_name":"Huifang You","orcid":"https://orcid.org/0000-0003-1497-9136"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"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":"Huifang You","raw_affiliation_strings":["Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden","Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]},{"raw_affiliation_string":"Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054659405","display_name":"Emil Sandstr\u00f6m","orcid":"https://orcid.org/0000-0002-4584-8676"},"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/I90267481","display_name":"Ume\u00e5 University","ror":"https://ror.org/05kb8h459","country_code":"SE","type":"education","lineage":["https://openalex.org/I90267481"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Emil Sandstr\u00f6m","raw_affiliation_strings":["Department of Mathematics and Mathematical Statistics, Ume\u00e5 University, Ume\u00e5, Sweden","Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics and Mathematical Statistics, Ume\u00e5 University, Ume\u00e5, Sweden","institution_ids":["https://openalex.org/I90267481"]},{"raw_affiliation_string":"Discovery Sciences, R&D, AstraZeneca, Gothenburg, 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), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046421751","display_name":"Esben Jannik Bjerrum","orcid":"https://orcid.org/0000-0003-1614-7376"},"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":"Esben Jannik Bjerrum","raw_affiliation_strings":["Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051401603","display_name":"Christian Tyrchan","orcid":"https://orcid.org/0000-0002-6470-984X"},"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":"Christian Tyrchan","raw_affiliation_strings":["Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080565832","display_name":"Werngard Czechtizky","orcid":"https://orcid.org/0000-0003-4487-2399"},"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":"Werngard Czechtizky","raw_affiliation_strings":["Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"last","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"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Engkvist","raw_affiliation_strings":["Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5089237271"],"corresponding_institution_ids":["https://openalex.org/I4210113007","https://openalex.org/I4210137263","https://openalex.org/I4210143795"],"apc_list":{"value":2190,"currency":"USD","value_usd":2190},"apc_paid":{"value":2190,"currency":"USD","value_usd":2190},"fwci":13.9482,"has_fulltext":true,"cited_by_count":107,"citation_normalized_percentile":{"value":0.99229467,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"13","issue":"1","first_page":"26","last_page":"26"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9977999925613403,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9897000193595886,"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/computer-science","display_name":"Computer science","score":0.7632542848587036},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.7421252131462097},{"id":"https://openalex.org/keywords/intuition","display_name":"Intuition","score":0.6971979141235352},{"id":"https://openalex.org/keywords/machine-translation","display_name":"Machine translation","score":0.48724403977394104},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.47488635778427124},{"id":"https://openalex.org/keywords/molecular-machine","display_name":"Molecular machine","score":0.472404420375824},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.4460502564907074},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3636488914489746},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.3486834764480591},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.34608709812164307},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.17022264003753662},{"id":"https://openalex.org/keywords/cognitive-science","display_name":"Cognitive science","score":0.11357632279396057},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.0941389799118042}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7632542848587036},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.7421252131462097},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.6971979141235352},{"id":"https://openalex.org/C203005215","wikidata":"https://www.wikidata.org/wiki/Q79798","display_name":"Machine translation","level":2,"score":0.48724403977394104},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47488635778427124},{"id":"https://openalex.org/C139425391","wikidata":"https://www.wikidata.org/wiki/Q2726733","display_name":"Molecular machine","level":2,"score":0.472404420375824},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.4460502564907074},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3636488914489746},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3486834764480591},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.34608709812164307},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.17022264003753662},{"id":"https://openalex.org/C188147891","wikidata":"https://www.wikidata.org/wiki/Q147638","display_name":"Cognitive science","level":1,"score":0.11357632279396057},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.0941389799118042},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1186/s13321-021-00497-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-021-00497-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-021-00497-0","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:33743817","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33743817","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:pubmedcentral.nih.gov:7980633","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7980633","pdf_url":null,"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:DiVA.org:umu-182114","is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-182114","pdf_url":null,"source":{"id":"https://openalex.org/S4306400361","display_name":"DiVA at Ume\u00e5 University (Ume\u00e5 University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I90267481","host_organization_name":"Ume\u00e5 University","host_organization_lineage":["https://openalex.org/I90267481"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:DiVA.org:uu-441093","is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-441093","pdf_url":null,"source":{"id":"https://openalex.org/S4306402042","display_name":"Uppsala University Publications (Uppsala University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I123387679","host_organization_name":"Uppsala University","host_organization_lineage":["https://openalex.org/I123387679"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:563e14a2ef3a4c6c999213e40155f5e6","is_oa":true,"landing_page_url":"https://doaj.org/article/563e14a2ef3a4c6c999213e40155f5e6","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 13, Iss 1, Pp 1-17 (2021)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-021-00497-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-021-00497-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-021-00497-0","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":[],"funders":[{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3100358278.pdf","grobid_xml":"https://content.openalex.org/works/W3100358278.grobid-xml"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1604884792","https://openalex.org/W1975147762","https://openalex.org/W1977242738","https://openalex.org/W2009953698","https://openalex.org/W2017398555","https://openalex.org/W2020859943","https://openalex.org/W2023818227","https://openalex.org/W2052226480","https://openalex.org/W2087952495","https://openalex.org/W2322193123","https://openalex.org/W2323605167","https://openalex.org/W2401258374","https://openalex.org/W2529996553","https://openalex.org/W2562677145","https://openalex.org/W2578240541","https://openalex.org/W2610148085","https://openalex.org/W2736137960","https://openalex.org/W2765224015","https://openalex.org/W2784226073","https://openalex.org/W2793945656","https://openalex.org/W2803615944","https://openalex.org/W2805002767","https://openalex.org/W2900694120","https://openalex.org/W2902415322","https://openalex.org/W2909240409","https://openalex.org/W2947423323","https://openalex.org/W2949335953","https://openalex.org/W2953128081","https://openalex.org/W2956961449","https://openalex.org/W2963028280","https://openalex.org/W2963124123","https://openalex.org/W2963445908","https://openalex.org/W2963609389","https://openalex.org/W2963819570","https://openalex.org/W2966357564","https://openalex.org/W2981104283","https://openalex.org/W2993618869","https://openalex.org/W3025593963","https://openalex.org/W3098269892","https://openalex.org/W3103092523","https://openalex.org/W3104768135","https://openalex.org/W3104956673","https://openalex.org/W3116865743","https://openalex.org/W4289436753","https://openalex.org/W6610423178","https://openalex.org/W6733130978"],"related_works":["https://openalex.org/W3176018525","https://openalex.org/W2903533908","https://openalex.org/W3026554633","https://openalex.org/W2903810591","https://openalex.org/W4289548192","https://openalex.org/W2888520903","https://openalex.org/W2963499882","https://openalex.org/W2903399267","https://openalex.org/W2949454572","https://openalex.org/W3098873988"],"abstract_inverted_index":{"A":[0,87,261],"main":[1],"challenge":[2],"in":[3,48,53,230],"drug":[4],"discovery":[5],"is":[6,28,58,91],"finding":[7],"molecules":[8,100,136,189,200,242,266],"with":[9,63,125,137,186,218,243],"a":[10,31,44,56,61,103,141,160,219],"desirable":[11,36,138,163,173,203,244],"balance":[12],"of":[13,22,94,143,159,264,274],"multiple":[14],"properties.":[15,37,139,204],"Here,":[16],"we":[17,206],"focus":[18],"on":[19,67,214],"the":[20,26,68,82,92,110,122,129,171,179,187,193,202,208,215,227,237,251],"task":[21,39],"molecular":[23,96,115,231],"optimization,":[24],"where":[25,52,98],"goal":[27],"to":[29,77,108,134,169,198,250,259],"optimize":[30],"given":[32,252],"starting":[33,83,188,253],"molecule":[34,57,62,84],"towards":[35],"This":[38],"can":[40,195,239,256,267],"be":[41,196,257,268],"framed":[42],"as":[43,181],"machine":[45,118,210],"translation":[46,119,211,221],"problem":[47],"natural":[49],"language":[50],"processing,":[51],"our":[54],"case,":[55],"translated":[59],"into":[60,178],"optimized":[64,149],"properties":[65,147,158,164,245],"based":[66,213],"SMILES":[69,216],"representation.":[70],"Typically,":[71],"chemists":[72],"would":[73],"use":[74],"their":[75],"intuition":[76,112],"suggest":[78],"chemical":[79],"transformations":[80],"for":[81],"being":[85,190],"optimized.":[86,191],"widely":[88],"used":[89],"strategy":[90],"concept":[93],"matched":[95,114],"pairs":[97,116],"two":[99,209],"differ":[101],"by":[102,246,270],"single":[104],"transformation.":[105],"We":[106],"seek":[107],"capture":[109],"chemist's":[111],"from":[113,167],"using":[117,271],"models.":[120,275],"Specifically,":[121],"sequence-to-sequence":[123],"model":[124,131,222],"attention":[126],"mechanism,":[127],"and":[128,153],"Transformer":[130,238],"are":[132,148,156,176],"employed":[133],"generate":[135,199,240],"As":[140],"proof":[142],"concept,":[144],"three":[145],"ADMET":[146],"simultaneously:":[150],"logD,":[151],"solubility,":[152],"clearance,":[154],"which":[155,224,255],"important":[157],"drug.":[161],"Since":[162],"often":[165],"vary":[166],"project":[168],"project,":[170],"user-specified":[172],"property":[174],"changes":[175],"incorporated":[177],"input":[180],"an":[182,272],"additional":[183],"condition":[184],"together":[185],"Thus,":[192],"models":[194,212],"guided":[197],"satisfying":[201],"Additionally,":[205],"compare":[207],"representation,":[217],"graph-to-graph":[220],"HierG2G,":[223],"has":[225],"shown":[226],"state-of-the-art":[228],"performance":[229],"optimization.":[232],"Our":[233],"results":[234],"show":[235],"that":[236],"more":[241],"making":[247],"small":[248],"modifications":[249],"molecules,":[254],"intuitive":[258],"chemists.":[260],"further":[262],"enrichment":[263],"diverse":[265],"achieved":[269],"ensemble":[273]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":26},{"year":2023,"cited_by_count":36},{"year":2022,"cited_by_count":15},{"year":2021,"cited_by_count":11}],"updated_date":"2026-08-11T07:18:39.950985","created_date":"2025-10-10T00:00:00"}
