{"id":"https://openalex.org/W4376618618","doi":"https://doi.org/10.1021/acs.jcim.3c00579","title":"Molecular Generation with Reduced Labeling through Constraint Architecture","display_name":"Molecular Generation with Reduced Labeling through Constraint Architecture","publication_year":2023,"publication_date":"2023-05-15","ids":{"openalex":"https://openalex.org/W4376618618","doi":"https://doi.org/10.1021/acs.jcim.3c00579","pmid":"https://pubmed.ncbi.nlm.nih.gov/37184885"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00579","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00579","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/A5101848725","display_name":"Jike Wang","orcid":"https://orcid.org/0000-0002-8118-8572"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]},{"id":"https://openalex.org/I37461747","display_name":"Wuhan University","ror":"https://ror.org/033vjfk17","country_code":"CN","type":"education","lineage":["https://openalex.org/I37461747"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Jike Wang","raw_affiliation_strings":["College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States","School of Computer Science, Wuhan University, Wuhan, Hubei 430072, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States","institution_ids":["https://openalex.org/I170201317"]},{"raw_affiliation_string":"School of Computer Science, Wuhan University, Wuhan, Hubei 430072, P. R. China","institution_ids":["https://openalex.org/I37461747"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074191927","display_name":"Yundian Zeng","orcid":"https://orcid.org/0000-0002-9500-2804"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yundian Zeng","raw_affiliation_strings":["College of Control Science and Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Control Science and Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011434518","display_name":"Huiyong Sun","orcid":"https://orcid.org/0000-0002-7107-7481"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huiyong Sun","raw_affiliation_strings":["Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing, Jiangsu 210009, P. R. China"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing, Jiangsu 210009, P. R. China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100643054","display_name":"Junmei Wang","orcid":"https://orcid.org/0000-0002-9607-8229"},"institutions":[{"id":"https://openalex.org/I37461747","display_name":"Wuhan University","ror":"https://ror.org/033vjfk17","country_code":"CN","type":"education","lineage":["https://openalex.org/I37461747"]},{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Junmei Wang","raw_affiliation_strings":["College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States","School of Computer Science, Wuhan University, Wuhan, Hubei 430072, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States","institution_ids":["https://openalex.org/I170201317"]},{"raw_affiliation_string":"School of Computer Science, Wuhan University, Wuhan, Hubei 430072, P. R. China","institution_ids":["https://openalex.org/I37461747"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068273646","display_name":"Xiaorui Wang","orcid":"https://orcid.org/0000-0001-6893-2013"},"institutions":[{"id":"https://openalex.org/I111950717","display_name":"Macau University of Science and Technology","ror":"https://ror.org/03jqs2n27","country_code":"MO","type":"education","lineage":["https://openalex.org/I111950717","https://openalex.org/I4391767947"]}],"countries":["MO"],"is_corresponding":false,"raw_author_name":"Xiaorui Wang","raw_affiliation_strings":["State Key Laboratory of Quality Research in Chinese Medicines, Macau University of Science and Technology, Macau 999078, P. R. China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Quality Research in Chinese Medicines, Macau University of Science and Technology, Macau 999078, P. R. China","institution_ids":["https://openalex.org/I111950717"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046246900","display_name":"Ruofan Jin","orcid":"https://orcid.org/0000-0003-1337-4282"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ruofan Jin","raw_affiliation_strings":["College of Life Science, Zhejiang University, Hangzhou, Zhejiang 310027, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Life Science, Zhejiang University, Hangzhou, Zhejiang 310027, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101919658","display_name":"Mingyang Wang","orcid":"https://orcid.org/0000-0003-0525-6120"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingyang Wang","raw_affiliation_strings":["College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101922527","display_name":"Xujun Zhang","orcid":"https://orcid.org/0000-0002-5633-1517"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xujun Zhang","raw_affiliation_strings":["College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083809384","display_name":"Dongsheng Cao","orcid":"https://orcid.org/0000-0003-3604-3785"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dongsheng Cao","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, Hunan 410004, P. R. China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, Hunan 410004, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100330043","display_name":"Xi Chen","orcid":"https://orcid.org/0009-0004-2594-4013"},"institutions":[{"id":"https://openalex.org/I37461747","display_name":"Wuhan University","ror":"https://ror.org/033vjfk17","country_code":"CN","type":"education","lineage":["https://openalex.org/I37461747"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xi Chen","raw_affiliation_strings":["School of Computer Science, Wuhan University, Wuhan, Hubei 430072, P. R. China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science, Wuhan University, Wuhan, Hubei 430072, P. R. China","institution_ids":["https://openalex.org/I37461747"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008663435","display_name":"Chang\u2010Yu Hsieh","orcid":"https://orcid.org/0000-0002-6242-4218"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chang-Yu Hsieh","raw_affiliation_strings":["College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China"],"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":12,"corresponding_author_ids":["https://openalex.org/A5008663435","https://openalex.org/A5028525523","https://openalex.org/A5100330043"],"corresponding_institution_ids":["https://openalex.org/I37461747","https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":1.8836,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.86857143,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"63","issue":"11","first_page":"3319","last_page":"3327"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9596999883651733,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6707561016082764},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5737341642379761},{"id":"https://openalex.org/keywords/constraint","display_name":"Constraint (computer-aided design)","score":0.5564099550247192},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.5124662518501282},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.498964786529541},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4831904470920563},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4763472378253937},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.45499497652053833},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.41714441776275635},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.35686373710632324},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.28268903493881226},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.13707822561264038},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.113648921251297},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.07003608345985413}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6707561016082764},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5737341642379761},{"id":"https://openalex.org/C2776036281","wikidata":"https://www.wikidata.org/wiki/Q48769818","display_name":"Constraint (computer-aided design)","level":2,"score":0.5564099550247192},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.5124662518501282},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.498964786529541},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4831904470920563},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4763472378253937},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.45499497652053833},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.41714441776275635},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.35686373710632324},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.28268903493881226},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.13707822561264038},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.113648921251297},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07003608345985413},{"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00579","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00579","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:37184885","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37184885","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/G3982684753","display_name":null,"funder_award_id":"2021YFE0206400","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G7903508730","display_name":null,"funder_award_id":"22220102001","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/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1965286369","https://openalex.org/W1986559713","https://openalex.org/W1988037271","https://openalex.org/W1991286793","https://openalex.org/W2004797093","https://openalex.org/W2022476850","https://openalex.org/W2060531713","https://openalex.org/W2064705042","https://openalex.org/W2529996553","https://openalex.org/W2578240541","https://openalex.org/W2610148085","https://openalex.org/W2618625858","https://openalex.org/W2736137960","https://openalex.org/W2763220183","https://openalex.org/W2765224015","https://openalex.org/W2773987374","https://openalex.org/W2784270883","https://openalex.org/W2793945656","https://openalex.org/W2798613236","https://openalex.org/W2885610068","https://openalex.org/W2886791556","https://openalex.org/W2891868449","https://openalex.org/W2904656109","https://openalex.org/W2911964244","https://openalex.org/W2947161483","https://openalex.org/W2949986955","https://openalex.org/W2963028280","https://openalex.org/W2963609389","https://openalex.org/W2971690404","https://openalex.org/W2999242200","https://openalex.org/W3040246664","https://openalex.org/W3094686696","https://openalex.org/W3100751385","https://openalex.org/W3103098434","https://openalex.org/W3106536628","https://openalex.org/W3116865743","https://openalex.org/W3177828909","https://openalex.org/W3207373390","https://openalex.org/W4297162533","https://openalex.org/W4297796727","https://openalex.org/W4297951436","https://openalex.org/W4364382713","https://openalex.org/W4368361798"],"related_works":["https://openalex.org/W2090936831","https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4380551139","https://openalex.org/W2280377497","https://openalex.org/W4387506531","https://openalex.org/W3174044702","https://openalex.org/W4238433571","https://openalex.org/W2967848559","https://openalex.org/W4283803360"],"abstract_inverted_index":{"In":[0,50],"the":[1,55,95,107,113,118,122,135],"past":[2],"few":[3],"years,":[4],"a":[5,27,71],"number":[6,97],"of":[7,30,33,41,57,98],"machine":[8],"learning":[9,87],"(ML)-based":[10],"molecular":[11,74],"generative":[12],"models":[13,62],"have":[14],"been":[15],"proposed":[16],"for":[17],"generating":[18],"molecules":[19,105,123],"with":[20,117],"desirable":[21],"properties,":[22],"but":[23],"they":[24],"all":[25],"require":[26],"large":[28],"amount":[29],"label":[31,66],"data":[32,67],"pharmacological":[34],"and":[35,68,85],"physicochemical":[36],"properties.":[37],"However,":[38],"experimental":[39,90],"determination":[40],"these":[42],"labels,":[43,46,99],"especially":[44],"bioactivity":[45],"is":[47],"very":[48],"expensive.":[49],"this":[51],"study,":[52],"we":[53],"analyze":[54],"dependence":[56],"various":[58],"multi-property":[59],"molecule":[60],"generation":[61,75],"on":[63,78],"biological":[64],"activity":[65],"propose":[69],"Frag-G/M,":[70],"fragment-based":[72],"multi-constraint":[73],"framework":[76],"based":[77],"conditional":[79],"transformer,":[80],"recurrent":[81],"neural":[82],"networks":[83],"(RNNs),":[84],"reinforcement":[86],"(RL).":[88],"The":[89],"results":[91],"illustrate":[92],"that,":[93],"using":[94],"same":[96],"Frag-G/M":[100,126],"can":[101],"generate":[102],"more":[103,111,140],"desired":[104],"than":[106,112,131],"baselines":[108],"(several":[109],"times":[110],"baselines).":[114],"Moreover,":[115],"compared":[116],"known":[119],"active":[120],"compounds,":[121],"generated":[124,133],"by":[125,134],"exhibit":[127],"higher":[128],"scaffold":[129],"diversity":[130],"those":[132],"baselines,":[136],"thus":[137],"making":[138],"it":[139],"promising":[141],"to":[142],"be":[143],"used":[144],"in":[145],"real-world":[146],"drug":[147],"discovery":[148],"scenarios.":[149]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
