{"id":"https://openalex.org/W3191453199","doi":"https://doi.org/10.24963/ijcai.2021/368","title":"RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning","display_name":"RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning","publication_year":2021,"publication_date":"2021-08-01","ids":{"openalex":"https://openalex.org/W3191453199","doi":"https://doi.org/10.24963/ijcai.2021/368","mag":"3191453199"},"language":"en","primary_location":{"id":"doi:10.24963/ijcai.2021/368","is_oa":true,"landing_page_url":"https://doi.org/10.24963/ijcai.2021/368","pdf_url":"https://www.ijcai.org/proceedings/2021/0368.pdf","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Thirtieth International Joint Conference on Artificial Intelligence","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.ijcai.org/proceedings/2021/0368.pdf","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5033954037","display_name":"Hankook Lee","orcid":null},"institutions":[{"id":"https://openalex.org/I157485424","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63","country_code":"KR","type":"education","lineage":["https://openalex.org/I157485424"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Hankook Lee","raw_affiliation_strings":["Korea Advanced Institute of Science and Technology"],"affiliations":[{"raw_affiliation_string":"Korea Advanced Institute of Science and Technology","institution_ids":["https://openalex.org/I157485424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035865220","display_name":"Sung Soo Ahn","orcid":"https://orcid.org/0000-0002-0503-5558"},"institutions":[{"id":"https://openalex.org/I4210113480","display_name":"Mohamed bin Zayed University of Artificial Intelligence","ror":"https://ror.org/0258gkt32","country_code":"AE","type":"education","lineage":["https://openalex.org/I4210113480"]}],"countries":["AE"],"is_corresponding":false,"raw_author_name":"Sungsoo Ahn","raw_affiliation_strings":["Mohamed bin Zaeyed University of Artificial Intelligence"],"affiliations":[{"raw_affiliation_string":"Mohamed bin Zaeyed University of Artificial Intelligence","institution_ids":["https://openalex.org/I4210113480"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103742816","display_name":"Seung-Woo Seo","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Seung-Woo Seo","raw_affiliation_strings":["Standigm"],"affiliations":[{"raw_affiliation_string":"Standigm","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112012193","display_name":"You Young Song","orcid":"https://orcid.org/0000-0002-4263-2271"},"institutions":[{"id":"https://openalex.org/I2250650973","display_name":"Samsung (South Korea)","ror":"https://ror.org/04w3jy968","country_code":"KR","type":"company","lineage":["https://openalex.org/I2250650973"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"You Young Song","raw_affiliation_strings":["Samsung Electronics"],"affiliations":[{"raw_affiliation_string":"Samsung Electronics","institution_ids":["https://openalex.org/I2250650973"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086698569","display_name":"Eunho Yang","orcid":"https://orcid.org/0000-0003-2188-0169"},"institutions":[{"id":"https://openalex.org/I157485424","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63","country_code":"KR","type":"education","lineage":["https://openalex.org/I157485424"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Eunho Yang","raw_affiliation_strings":["AITRICS","Korea Advanced Institute of Science and Technology","AITRICS; Korea Advanced Institute of Science and Technology"],"affiliations":[{"raw_affiliation_string":"AITRICS","institution_ids":[]},{"raw_affiliation_string":"Korea Advanced Institute of Science and Technology","institution_ids":["https://openalex.org/I157485424"]},{"raw_affiliation_string":"AITRICS; Korea Advanced Institute of Science and Technology","institution_ids":["https://openalex.org/I157485424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070302452","display_name":"Sung Ju Hwang","orcid":"https://orcid.org/0000-0002-9675-2324"},"institutions":[{"id":"https://openalex.org/I157485424","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63","country_code":"KR","type":"education","lineage":["https://openalex.org/I157485424"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Sung Ju Hwang","raw_affiliation_strings":["AITRICS","Korea Advanced Institute of Science and Technology","AITRICS; Korea Advanced Institute of Science and Technology"],"affiliations":[{"raw_affiliation_string":"AITRICS","institution_ids":[]},{"raw_affiliation_string":"Korea Advanced Institute of Science and Technology","institution_ids":["https://openalex.org/I157485424"]},{"raw_affiliation_string":"AITRICS; Korea Advanced Institute of Science and Technology","institution_ids":["https://openalex.org/I157485424"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102928677","display_name":"Jinwoo Shin","orcid":"https://orcid.org/0000-0003-4313-4669"},"institutions":[{"id":"https://openalex.org/I157485424","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63","country_code":"KR","type":"education","lineage":["https://openalex.org/I157485424"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jinwoo Shin","raw_affiliation_strings":["Korea Advanced Institute of Science and Technology"],"affiliations":[{"raw_affiliation_string":"Korea Advanced Institute of Science and Technology","institution_ids":["https://openalex.org/I157485424"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5033954037"],"corresponding_institution_ids":["https://openalex.org/I157485424"],"apc_list":null,"apc_paid":null,"fwci":0.8803,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.69967767,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":null,"issue":null,"first_page":"2673","last_page":"2679"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9979000091552734,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9624000191688538,"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/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.810490608215332},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6806738376617432},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.6755303144454956},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.6477270722389221},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6420387029647827},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5187280774116516},{"id":"https://openalex.org/keywords/template","display_name":"Template","score":0.5091859698295593},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.48792240023612976},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.09952804446220398}],"concepts":[{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.810490608215332},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6806738376617432},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6755303144454956},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.6477270722389221},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6420387029647827},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5187280774116516},{"id":"https://openalex.org/C82714645","wikidata":"https://www.wikidata.org/wiki/Q438331","display_name":"Template","level":2,"score":0.5091859698295593},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.48792240023612976},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.09952804446220398},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C35753019","wikidata":"https://www.wikidata.org/wiki/Q644785","display_name":"Total synthesis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.24963/ijcai.2021/368","is_oa":true,"landing_page_url":"https://doi.org/10.24963/ijcai.2021/368","pdf_url":"https://www.ijcai.org/proceedings/2021/0368.pdf","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Thirtieth International Joint Conference on Artificial Intelligence","raw_type":"proceedings-article"}],"best_oa_location":{"id":"doi:10.24963/ijcai.2021/368","is_oa":true,"landing_page_url":"https://doi.org/10.24963/ijcai.2021/368","pdf_url":"https://www.ijcai.org/proceedings/2021/0368.pdf","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Thirtieth International Joint Conference on Artificial Intelligence","raw_type":"proceedings-article"},"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9","score":0.5}],"awards":[{"id":"https://openalex.org/G1769687045","display_name":null,"funder_award_id":"2019-0-00075","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G2148870006","display_name":null,"funder_award_id":"2019-0-00075","funder_id":"https://openalex.org/F4320324161","funder_display_name":"Korea Advanced Institute of Science and Technology"},{"id":"https://openalex.org/G398188885","display_name":null,"funder_award_id":"2019-0-0007","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G5415505637","display_name":null,"funder_award_id":"2019-0-00075","funder_id":"https://openalex.org/F4320335489","funder_display_name":"Institute for Information and Communications Technology Promotion"},{"id":"https://openalex.org/G6072120315","display_name":null,"funder_award_id":"funded","funder_id":"https://openalex.org/F4320335489","funder_display_name":"Institute for Information and Communications Technology Promotion"},{"id":"https://openalex.org/G6930527114","display_name":null,"funder_award_id":"No.2019","funder_id":"https://openalex.org/F4320332195","funder_display_name":"Samsung"}],"funders":[{"id":"https://openalex.org/F4320315121","display_name":"Samsung Advanced Institute of Technology","ror":null},{"id":"https://openalex.org/F4320324161","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63"},{"id":"https://openalex.org/F4320328359","display_name":"Ministry of Science and ICT, South Korea","ror":"https://ror.org/01wpjm123"},{"id":"https://openalex.org/F4320332195","display_name":"Samsung","ror":"https://ror.org/04w3jy968"},{"id":"https://openalex.org/F4320335489","display_name":"Institute for Information and Communications Technology Promotion","ror":"https://ror.org/01g0hqq23"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3191453199.pdf","grobid_xml":"https://content.openalex.org/works/W3191453199.grobid-xml"},"referenced_works_count":23,"referenced_works":["https://openalex.org/W29374554","https://openalex.org/W2001496974","https://openalex.org/W2041548070","https://openalex.org/W2299115575","https://openalex.org/W2555897561","https://openalex.org/W2580919858","https://openalex.org/W2606611007","https://openalex.org/W2769756736","https://openalex.org/W2944828972","https://openalex.org/W2948804328","https://openalex.org/W2972576777","https://openalex.org/W2981452123","https://openalex.org/W2994678679","https://openalex.org/W2998367408","https://openalex.org/W3005680577","https://openalex.org/W3009579421","https://openalex.org/W3013312987","https://openalex.org/W3035172872","https://openalex.org/W3035524453","https://openalex.org/W3108655343","https://openalex.org/W3115293622","https://openalex.org/W4233119898","https://openalex.org/W4297808394"],"related_works":["https://openalex.org/W1443743067","https://openalex.org/W4385784498","https://openalex.org/W4387596259","https://openalex.org/W4296525969","https://openalex.org/W4221161859","https://openalex.org/W4200030022","https://openalex.org/W3036578548","https://openalex.org/W4233141470","https://openalex.org/W3095314085","https://openalex.org/W3210545473"],"abstract_inverted_index":{"Retrosynthesis,":[0],"of":[1,10,22,45,77,83,106,141,167],"which":[2],"the":[3,26,36,46,68,107,121,139,142,153,170],"goal":[4],"is":[5,17],"to":[6,38,50,187,195],"find":[7],"a":[8,14,63,74,80,127,174],"set":[9,82],"reactants":[11,47,78,151],"for":[12,103,169],"synthesizing":[13],"target":[15],"product,":[16],"an":[18,92],"emerging":[19],"research":[20],"area":[21],"deep":[23],"learning.":[24],"While":[25],"existing":[27],"approaches":[28],"have":[29],"shown":[30],"promising":[31],"results,":[32],"they":[33],"currently":[34],"lack":[35],"ability":[37],"consider":[39],"availability":[40],"(e.g.,":[41],"stability":[42],"or":[43,48],"purchasability)":[44],"generalize":[49],"unseen":[51,188],"reaction":[52,56],"templates":[53,189],"(i.e.,":[54],"chemical":[55],"rules).":[57],"In":[58],"this":[59,88],"paper,":[60],"we":[61,90,124],"propose":[62,126],"new":[64],"approach":[65,177],"that":[66,183],"mitigates":[67],"issues":[69],"by":[70,115],"reformulating":[71],"retrosynthesis":[72],"into":[73],"selection":[75,95,112],"problem":[76],"from":[79],"candidate":[81,108],"commercially":[84],"available":[85],"molecules.":[86],"To":[87],"end,":[89],"design":[91],"efficient":[93],"reactant":[94],"framework,":[96],"named":[97],"RetCL":[98,161,184],"(retrosynthesis":[99],"via":[100],"contrastive":[101,129],"learning),":[102],"enumerating":[104],"all":[105,149],"molecules":[109],"based":[110],"on":[111],"scores":[113],"computed":[114],"graph":[116],"neural":[117],"networks.":[118],"For":[119,146],"learning":[120],"score":[122],"functions,":[123],"also":[125,181],"novel":[128],"training":[130],"scheme":[131],"with":[132],"hard":[133],"negative":[134],"mining.":[135],"Extensive":[136],"experiments":[137],"demonstrate":[138,182],"benefits":[140],"proposed":[143],"selection-based":[144],"approach.":[145],"example,":[147],"when":[148],"671k":[150],"in":[152,190,193],"USPTO":[154],"database":[155],"are":[156],"given":[157],"as":[158],"candidates,":[159],"our":[160],"achieves":[162,178],"top-1":[163],"exact":[164],"match":[165],"accuracy":[166],"71.3%":[168],"USPTO-50k":[171],"benchmark,":[172],"while":[173],"recent":[175],"transformer-based":[176],"59.6%.":[179],"We":[180],"generalizes":[185],"well":[186],"various":[191],"settings":[192],"contrast":[194],"template-based":[196],"approaches.":[197]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}
