{"id":"https://openalex.org/W7127040688","doi":"https://doi.org/10.1002/anie.202523905","title":"Reaction Discovery Involving Digital co\u2010Expert with a Practical Application in Atom\u2010Economic Cycloaddition","display_name":"Reaction Discovery Involving Digital co\u2010Expert with a Practical Application in Atom\u2010Economic Cycloaddition","publication_year":2026,"publication_date":"2026-02-01","ids":{"openalex":"https://openalex.org/W7127040688","doi":"https://doi.org/10.1002/anie.202523905","pmid":"https://pubmed.ncbi.nlm.nih.gov/41622558"},"language":"en","primary_location":{"id":"doi:10.1002/anie.202523905","doi":"https://doi.org/10.1002/anie.202523905","is_oa":true,"landing_page_url":"https://doi.org/10.1002/anie.202523905","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/anie.202523905","source":{"id":"https://openalex.org/S67393510","display_name":"Angewandte Chemie International Edition","issn_l":"1433-7851","issn":["1433-7851","1521-3773"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-2","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Angewandte Chemie International Edition","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/anie.202523905","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5114503394","display_name":"Nikita I. Kolomoets","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Nikita I. Kolomoets","raw_affiliation_strings":["Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065327102","display_name":"Daniil A. Boiko","orcid":"https://orcid.org/0000-0003-4140-4645","observed_orcids":["https://orcid.org/0000-0003-4140-4645"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Daniil A. Boiko","raw_affiliation_strings":["Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033101059","display_name":"Leonid V. Romashov","orcid":"https://orcid.org/0000-0001-7708-1302","observed_orcids":["https://orcid.org/0000-0001-7708-1302"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Leonid V. Romashov","raw_affiliation_strings":["Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029250326","display_name":"Kirill S. Kozlov","orcid":"https://orcid.org/0000-0003-3660-5864","observed_orcids":["https://orcid.org/0000-0003-3660-5864"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Kirill S. Kozlov","raw_affiliation_strings":["Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029774717","display_name":"Evgeniy G. Gordeev","orcid":"https://orcid.org/0000-0002-0545-5720","observed_orcids":["https://orcid.org/0000-0002-0545-5720"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Evgeniy G. Gordeev","raw_affiliation_strings":["Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047047429","display_name":"Alexey Sergeevich Galushko","orcid":"https://orcid.org/0000-0002-4372-213X","observed_orcids":["https://orcid.org/0000-0002-4372-213X"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Alexey S. Galushko","raw_affiliation_strings":["Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053135866","display_name":"Valentine P. Ananikov","orcid":"https://orcid.org/0000-0002-6447-557X","observed_orcids":["https://orcid.org/0000-0002-6447-557X"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Valentine P. Ananikov","raw_affiliation_strings":["Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia"],"raw_orcid":"https://orcid.org/0000-0002-6447-557X","affiliations":[{"raw_affiliation_string":"Zelinsky Institute of Organic Chemistry Russian Academy of Sciences  Leninsky Prospekt 47 Moscow 119991 Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5053135866"],"corresponding_institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"],"apc_list":{"value":5510,"currency":"USD","value_usd":5510},"apc_paid":null,"fwci":2.8658,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.87751942,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"65","issue":"11","first_page":"e23905","last_page":"e23905"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9574999809265137,"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":0.9574999809265137,"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":0.0284000001847744,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0031999999191612005,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/reaction-discovery","display_name":"reaction discovery","score":0.9959999918937683},{"id":"https://openalex.org/keywords/human-ai-collaboration","display_name":"human-AI collaboration","score":0.953000009059906},{"id":"https://openalex.org/keywords/machine-learning-screening","display_name":"machine learning screening","score":0.5690000057220459},{"id":"https://openalex.org/keywords/chemical-space-exploration","display_name":"chemical space exploration","score":0.6290000081062317}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7002000212669373},{"id":"https://openalex.org/C2780513914","wikidata":"https://www.wikidata.org/wiki/Q18210350","display_name":"Bottleneck","level":2,"score":0.6909000277519226},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.677299976348877},{"id":"https://openalex.org/C2779664164","wikidata":"https://www.wikidata.org/wiki/Q898648","display_name":"Cycloaddition","level":3,"score":0.6746000051498413},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.5909000039100647},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44290000200271606},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.367000013589859},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.33399999141693115},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.33239999413490295},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.32659998536109924}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/anie.202523905","doi":"https://doi.org/10.1002/anie.202523905","is_oa":true,"landing_page_url":"https://doi.org/10.1002/anie.202523905","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/anie.202523905","source":{"id":"https://openalex.org/S67393510","display_name":"Angewandte Chemie International Edition","issn_l":"1433-7851","issn":["1433-7851","1521-3773"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-2","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Angewandte Chemie International Edition","raw_type":"journal-article"},{"id":"pmid:41622558","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41622558","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,"listed_in":[],"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":"Angewandte Chemie (International ed. in English)","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1002/anie.202523905","doi":"https://doi.org/10.1002/anie.202523905","is_oa":true,"landing_page_url":"https://doi.org/10.1002/anie.202523905","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/anie.202523905","source":{"id":"https://openalex.org/S67393510","display_name":"Angewandte Chemie International Edition","issn_l":"1433-7851","issn":["1433-7851","1521-3773"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-2","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Angewandte Chemie International Edition","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.6203684210777283}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1540930144","display_name":null,"funder_award_id":"25\u201013\u201000387","funder_id":"https://openalex.org/F4320324099","funder_display_name":"Russian Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320324099","display_name":"Russian Science Foundation","ror":"https://ror.org/03y2gwe85"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7127040688.pdf","grobid_xml":"https://content.openalex.org/works/W7127040688.grobid-xml"},"referenced_works_count":27,"referenced_works":["https://openalex.org/W1983837010","https://openalex.org/W2080635178","https://openalex.org/W2315849233","https://openalex.org/W2324964582","https://openalex.org/W2734689110","https://openalex.org/W2789615344","https://openalex.org/W2891500494","https://openalex.org/W2902652978","https://openalex.org/W2905686003","https://openalex.org/W2911405454","https://openalex.org/W2935308669","https://openalex.org/W2950128007","https://openalex.org/W2986232138","https://openalex.org/W3017332432","https://openalex.org/W3131285796","https://openalex.org/W3201114462","https://openalex.org/W4226227198","https://openalex.org/W4322207744","https://openalex.org/W4385060290","https://openalex.org/W4386155027","https://openalex.org/W4387344342","https://openalex.org/W4390630114","https://openalex.org/W4391033617","https://openalex.org/W4396978245","https://openalex.org/W4403697375","https://openalex.org/W4403983597","https://openalex.org/W4406227427"],"related_works":[],"abstract_inverted_index":{"The":[0],"discovery":[1,34],"of":[2,20,96,155],"new":[3],"chemical":[4,51,174],"transformations":[5],"is":[6,83],"central":[7],"to":[8,36,60,111,169],"advancing":[9],"modern":[10],"chemistry,":[11],"yet":[12],"conventional":[13],"approaches":[14],"often":[15],"require":[16],"months":[17],"or":[18],"years":[19],"extensive":[21],"experimental":[22,78],"screening.":[23],"Here,":[24],"we":[25],"present":[26],"a":[27,136],"machine-learning-assisted":[28],"and":[29,58,77,90,123,142,166],"expert-guided":[30],"pipeline":[31],"for":[32,39,158],"reaction":[33,97,159],"applied":[35],"the":[37,92,100,153,172],"search":[38],"atom-economic":[40],"cycloaddition":[41,119],"reactions.":[42],"Candidate":[43],"reactions":[44,120],"were":[45,121],"generated":[46],"from":[47],"publicly":[48],"available":[49],"quantum":[50],"data,":[52],"filtered":[53],"through":[54],"unsupervised":[55],"machine":[56,164],"learning,":[57],"clustered":[59],"reduce":[61],"redundancy.":[62],"A":[63],"digital":[64],"co-expert":[65],"then":[66],"enabled":[67],"rapid":[68],"prioritization,":[69],"after":[70],"which":[71],"human":[72],"expertise":[73],"provided":[74],"final":[75],"selection":[76],"validation.":[79],"This":[80],"hybrid":[81],"workflow":[82],"fully":[84,131],"compatible":[85],"with":[86],"current":[87],"laboratory":[88],"infrastructure":[89],"addresses":[91],"most":[93],"time-consuming":[94],"stage":[95],"discovery,":[98,160],"accelerating":[99],"expert":[101,167],"screening":[102],"bottleneck":[103],"by":[104],"approximately":[105],"180-fold":[106],"(from":[107],">":[108],"1200":[109],"days":[110],"7":[112],"days).":[113],"Within":[114],"\u223c1":[115],"week,":[116],"two":[117],"novel":[118],"identified":[122],"experimentally":[124],"confirmed,":[125],"yielding":[126],"previously":[127],"undescribed":[128],"products.":[129],"While":[130],"autonomous":[132],"robotic":[133],"platforms":[134],"represent":[135],"long-term":[137],"vision,":[138],"their":[139],"high":[140],"cost":[141],"limited":[143],"availability":[144],"restrict":[145],"immediate":[146],"application.":[147],"In":[148],"contrast,":[149],"our":[150],"approach":[151],"demonstrates":[152],"practicality":[154],"human-AI":[156],"collaboration":[157],"combining":[161],"computational":[162],"screening,":[163],"learning":[165],"knowledge":[168],"efficiently":[170],"expand":[171],"accessible":[173],"space.":[175]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-10-09T09:14:12.587421","created_date":"2026-02-03T00:00:00"}
