{"id":"https://openalex.org/W4401672737","doi":"https://doi.org/10.1021/acs.jcim.4c00554","title":"RLSynC: Offline\u2013Online Reinforcement Learning for Synthon Completion","display_name":"RLSynC: Offline\u2013Online Reinforcement Learning for Synthon Completion","publication_year":2024,"publication_date":"2024-08-18","ids":{"openalex":"https://openalex.org/W4401672737","doi":"https://doi.org/10.1021/acs.jcim.4c00554","pmid":"https://pubmed.ncbi.nlm.nih.gov/39154287"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00554","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00554","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00554","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00554","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5000935700","display_name":"Frazier N. Baker","orcid":"https://orcid.org/0000-0001-5972-1409"},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Frazier N. Baker","raw_affiliation_strings":["Department of Computer Science and Engineering, College of Engineering, The Ohio State University, Columbus, Ohio 43210, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, College of Engineering, The Ohio State University, Columbus, Ohio 43210, United States","institution_ids":["https://openalex.org/I52357470"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100715928","display_name":"Ziqi Chen","orcid":"https://orcid.org/0009-0007-4778-8826"},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ziqi Chen","raw_affiliation_strings":["Department of Computer Science and Engineering, College of Engineering, The Ohio State University, Columbus, Ohio 43210, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, College of Engineering, The Ohio State University, Columbus, Ohio 43210, United States","institution_ids":["https://openalex.org/I52357470"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052537844","display_name":"Daniel Adu\u2010Ampratwum","orcid":"https://orcid.org/0000-0001-9392-2431"},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daniel Adu-Ampratwum","raw_affiliation_strings":["Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, Ohio 43210, United States"],"raw_orcid":"https://orcid.org/0000-0001-9392-2431","affiliations":[{"raw_affiliation_string":"Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, Ohio 43210, United States","institution_ids":["https://openalex.org/I52357470"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028997621","display_name":"Xia Ning","orcid":"https://orcid.org/0000-0002-6842-1165"},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Xia Ning","raw_affiliation_strings":["Department of Biomedical Informatics, College of Medicine, The Ohio State University, Columbus, Ohio 43210, United States","Department of Computer Science and Engineering, College of Engineering, The Ohio State University, Columbus, Ohio 43210, United States","Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, Ohio 43210, United States","Translational Data Analytics Institute, The Ohio State University, Columbus, Ohio 43210, United States"],"raw_orcid":"https://orcid.org/0000-0002-6842-1165","affiliations":[{"raw_affiliation_string":"Department of Biomedical Informatics, College of Medicine, The Ohio State University, Columbus, Ohio 43210, United States","institution_ids":["https://openalex.org/I52357470"]},{"raw_affiliation_string":"Department of Computer Science and Engineering, College of Engineering, The Ohio State University, Columbus, Ohio 43210, United States","institution_ids":["https://openalex.org/I52357470"]},{"raw_affiliation_string":"Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, Ohio 43210, United States","institution_ids":["https://openalex.org/I52357470"]},{"raw_affiliation_string":"Translational Data Analytics Institute, The Ohio State University, Columbus, Ohio 43210, United States","institution_ids":["https://openalex.org/I52357470"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5028997621"],"corresponding_institution_ids":["https://openalex.org/I52357470"],"apc_list":null,"apc_paid":null,"fwci":0.6049,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.73222702,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":"64","issue":"17","first_page":"6723","last_page":"6735"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11975","display_name":"Evolutionary Algorithms and Applications","score":0.9789000153541565,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T11975","display_name":"Evolutionary Algorithms and Applications","score":0.9789000153541565,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T10462","display_name":"Reinforcement Learning in Robotics","score":0.9657999873161316,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T12611","display_name":"Neural Networks and Reservoir Computing","score":0.9089999794960022,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.7780634164810181},{"id":"https://openalex.org/keywords/synthon","display_name":"Synthon","score":0.72441565990448},{"id":"https://openalex.org/keywords/reinforcement","display_name":"Reinforcement","score":0.6717828512191772},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5499406456947327},{"id":"https://openalex.org/keywords/offline-learning","display_name":"Offline learning","score":0.4704664647579193},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.43737170100212097},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3809460401535034},{"id":"https://openalex.org/keywords/online-learning","display_name":"Online learning","score":0.34686100482940674},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.26707035303115845},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.22275331616401672},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.16160225868225098},{"id":"https://openalex.org/keywords/social-psychology","display_name":"Social psychology","score":0.08707457780838013},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.05779644846916199}],"concepts":[{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.7780634164810181},{"id":"https://openalex.org/C40869318","wikidata":"https://www.wikidata.org/wiki/Q899050","display_name":"Synthon","level":2,"score":0.72441565990448},{"id":"https://openalex.org/C67203356","wikidata":"https://www.wikidata.org/wiki/Q1321905","display_name":"Reinforcement","level":2,"score":0.6717828512191772},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5499406456947327},{"id":"https://openalex.org/C2780490138","wikidata":"https://www.wikidata.org/wiki/Q7079636","display_name":"Offline learning","level":3,"score":0.4704664647579193},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43737170100212097},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3809460401535034},{"id":"https://openalex.org/C2986087404","wikidata":"https://www.wikidata.org/wiki/Q15946010","display_name":"Online learning","level":2,"score":0.34686100482940674},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.26707035303115845},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.22275331616401672},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.16160225868225098},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.08707457780838013},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.05779644846916199}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.4c00554","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00554","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00554","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39154287","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39154287","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},{"id":"pmh:oai:pubmedcentral.nih.gov:11388466","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11388466","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11388466/pdf/ci4c00554.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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c00554","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00554","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00554","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4840051648","display_name":null,"funder_award_id":"IIS-2133650","funder_id":"https://openalex.org/F4320337389","funder_display_name":"Division of Information and Intelligent Systems"},{"id":"https://openalex.org/G5433473004","display_name":null,"funder_award_id":"2133650","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6079552284","display_name":null,"funder_award_id":"1R01LM014385-01","funder_id":"https://openalex.org/F4320337372","funder_display_name":"U.S. National Library of Medicine"},{"id":"https://openalex.org/G7427039554","display_name":null,"funder_award_id":"IIS-2133650","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8459309708","display_name":null,"funder_award_id":"1R01LM014385","funder_id":"https://openalex.org/F4320337372","funder_display_name":"U.S. National Library of Medicine"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337372","display_name":"U.S. National Library of Medicine","ror":"https://ror.org/0060t0j89"},{"id":"https://openalex.org/F4320337389","display_name":"Division of Information and Intelligent Systems","ror":"https://ror.org/053a2cp42"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4401672737.pdf"},"referenced_works_count":29,"referenced_works":["https://openalex.org/W41554520","https://openalex.org/W1583837637","https://openalex.org/W1988037271","https://openalex.org/W2044834685","https://openalex.org/W2069870183","https://openalex.org/W2151697120","https://openalex.org/W2551217916","https://openalex.org/W2769756736","https://openalex.org/W2911495555","https://openalex.org/W2947423323","https://openalex.org/W2947835681","https://openalex.org/W2962764565","https://openalex.org/W3010145447","https://openalex.org/W3101155908","https://openalex.org/W3103092523","https://openalex.org/W3104956673","https://openalex.org/W3152975457","https://openalex.org/W3174318304","https://openalex.org/W4205455490","https://openalex.org/W4212774754","https://openalex.org/W4229040393","https://openalex.org/W4286901673","https://openalex.org/W4353014847","https://openalex.org/W4360608424","https://openalex.org/W4362499614","https://openalex.org/W4378783602","https://openalex.org/W4387297831","https://openalex.org/W4389665091","https://openalex.org/W4392351844"],"related_works":["https://openalex.org/W4225619808","https://openalex.org/W4400438570","https://openalex.org/W4376223516","https://openalex.org/W4226042081","https://openalex.org/W4388926065","https://openalex.org/W4308935744","https://openalex.org/W4362599051","https://openalex.org/W4386715814","https://openalex.org/W2952181314","https://openalex.org/W3207447243"],"abstract_inverted_index":{"Retrosynthesis":[0],"is":[1],"the":[2,6,24,32,36,41,73,87,114,117,127],"process":[3],"of":[4,8,27,70,116],"determining":[5],"set":[7],"reactant":[9],"molecules":[10],"that":[11,133],"can":[12,135],"react":[13],"to":[14,66,100,112],"form":[15],"a":[16,49,82,107,122],"desired":[17],"product.":[18],"Semitemplate-based":[19],"retrosynthesis":[20],"methods,":[21],"which":[22,71,97],"imitate":[23],"reverse":[25],"logic":[26],"synthesis":[28,110,151],"reactions,":[29],"first":[30],"predict":[31],"reaction":[33,103],"centers":[34],"in":[35,59,81,120,150],"products":[37],"and":[38,94,124],"then":[39],"complete":[40,72],"resulting":[42],"synthons":[43,74],"back":[44],"into":[45],"reactants.":[46],"We":[47],"develop":[48],"new":[50,102],"offline-online":[51],"reinforcement":[52],"learning":[53],"method":[54],"RLSynC":[55,62,85,99,105,134],"for":[56],"synthon":[57,138],"completion":[58,139],"semitemplate-based":[60],"methods.":[61],"assigns":[63],"one":[64],"agent":[65],"each":[67],"synthon,":[68],"all":[69],"by":[75,79],"conducting":[76],"actions":[77],"step":[78,80],"synchronized":[83],"fashion.":[84],"learns":[86],"policy":[88],"from":[89],"both":[90],"offline":[91],"training":[92],"episodes":[93],"online":[95],"interactions,":[96],"allows":[98],"explore":[101],"spaces.":[104],"uses":[106],"standalone":[108],"forward":[109],"model":[111],"evaluate":[113],"likelihood":[115],"predicted":[118],"reactants":[119],"synthesizing":[121],"product":[123],"thus":[125],"guides":[126],"action":[128],"search.":[129],"Our":[130],"results":[131],"demonstrate":[132],"outperform":[136],"state-of-the-art":[137],"methods":[140],"with":[141],"improvements":[142],"as":[143,145],"high":[144],"14.9%,":[146],"highlighting":[147],"its":[148],"potential":[149],"planning.":[152]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
