{"id":"https://openalex.org/W7225801969","doi":"https://doi.org/10.1002/jcc.70543","title":"Half\u2010Way Bayesian Calibration for Assessing Uncertainties in Quantum Chemistry Guided Catalyst Optimization","display_name":"Half\u2010Way Bayesian Calibration for Assessing Uncertainties in Quantum Chemistry Guided Catalyst Optimization","publication_year":2026,"publication_date":"2026-11-11","ids":{"openalex":"https://openalex.org/W7225801969","doi":"https://doi.org/10.1002/jcc.70543","pmid":"https://pubmed.ncbi.nlm.nih.gov/43012091"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.70543","doi":"https://doi.org/10.1002/jcc.70543","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.70543","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","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":"Journal of Computational Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5006079745","display_name":"Michael G. Medvedev","orcid":"https://orcid.org/0000-0001-7070-4052","observed_orcids":["https://orcid.org/0000-0001-7070-4052"]},"institutions":[{"id":"https://openalex.org/I118501908","display_name":"National Research University Higher School of Economics","ror":"https://ror.org/055f7t516","country_code":"RU","type":"education","lineage":["https://openalex.org/I118501908"]},{"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":"Michael G. Medvedev","raw_affiliation_strings":["N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences  Moscow Russian Federation","National Research University Higher School of Economics  Moscow Russian Federation"],"raw_orcid":"https://orcid.org/0000-0001-7070-4052","affiliations":[{"raw_affiliation_string":"N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences  Moscow Russian Federation","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]},{"raw_affiliation_string":"National Research University Higher School of Economics  Moscow Russian Federation","institution_ids":["https://openalex.org/I118501908"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5093932240","display_name":"Sofya P. Tyukina","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":true,"raw_author_name":"Sofya P. Tyukina","raw_affiliation_strings":["N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences  Moscow Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences  Moscow Russian Federation","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009208122","display_name":"Maria V. Panova","orcid":"https://orcid.org/0000-0002-7287-6576","observed_orcids":["https://orcid.org/0000-0002-7287-6576","https://orcid.org/0000-0002-0778-2389"]},"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":"Maria V. Panova","raw_affiliation_strings":["N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences  Moscow Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences  Moscow Russian Federation","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075802561","display_name":"\u0410\u0440\u0442\u0435\u043c \u041e. \u0414\u043c\u0438\u0442\u0440\u0438\u0435\u043d\u043a\u043e","orcid":"https://orcid.org/0000-0002-1079-580X","observed_orcids":["https://orcid.org/0000-0002-1079-580X"]},"institutions":[{"id":"https://openalex.org/I4388482657","display_name":"Shenzhen MSU-BIT University","ror":"https://ror.org/02q963474","country_code":"CN","type":"education","lineage":["https://openalex.org/I4388482657"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Artem O. Dmitrienko","raw_affiliation_strings":["Shenzhen MSU\u2010BIT University  Shenzhen China"],"raw_orcid":"https://orcid.org/0000-0002-1079-580X","affiliations":[{"raw_affiliation_string":"Shenzhen MSU\u2010BIT University  Shenzhen China","institution_ids":["https://openalex.org/I4388482657"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5006079745","https://openalex.org/A5075802561","https://openalex.org/A5093932240"],"corresponding_institution_ids":["https://openalex.org/I118501908","https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4388482657"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"47","issue":"30","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9340999722480774,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9340999722480774,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.03240000084042549,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.006599999964237213,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[],"concepts":[{"id":"https://openalex.org/C174348530","wikidata":"https://www.wikidata.org/wiki/Q188635","display_name":"Bridging (networking)","level":2,"score":0.5848000049591064},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.5662000179290771},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5435000061988831},{"id":"https://openalex.org/C165838908","wikidata":"https://www.wikidata.org/wiki/Q736777","display_name":"Calibration","level":2,"score":0.5367000102996826},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.5263000130653381},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.49399998784065247},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.47279998660087585},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.4690999984741211},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.46619999408721924},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.41690000891685486},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.415800005197525},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4090999960899353},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3982999920845032},{"id":"https://openalex.org/C2778049539","wikidata":"https://www.wikidata.org/wiki/Q17002908","display_name":"Bayesian optimization","level":2,"score":0.3806000053882599},{"id":"https://openalex.org/C1893757","wikidata":"https://www.wikidata.org/wiki/Q3653001","display_name":"Inversion (geology)","level":3,"score":0.361299991607666},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33709999918937683},{"id":"https://openalex.org/C43214815","wikidata":"https://www.wikidata.org/wiki/Q7310987","display_name":"Reliability (semiconductor)","level":3,"score":0.33500000834465027},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.3310999870300293},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.31450000405311584},{"id":"https://openalex.org/C170797541","wikidata":"https://www.wikidata.org/wiki/Q452399","display_name":"Error bar","level":2,"score":0.31209999322891235},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.29600000381469727},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.2924000024795532},{"id":"https://openalex.org/C103088060","wikidata":"https://www.wikidata.org/wiki/Q1062839","display_name":"Error detection and correction","level":2,"score":0.2896000146865845},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.2874999940395355},{"id":"https://openalex.org/C179799912","wikidata":"https://www.wikidata.org/wiki/Q205084","display_name":"Computational complexity theory","level":2,"score":0.2849999964237213},{"id":"https://openalex.org/C179024874","wikidata":"https://www.wikidata.org/wiki/Q5395728","display_name":"Errors-in-variables models","level":2,"score":0.2842000126838684},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.28279998898506165},{"id":"https://openalex.org/C135252773","wikidata":"https://www.wikidata.org/wiki/Q1567213","display_name":"Inverse problem","level":2,"score":0.267300009727478},{"id":"https://openalex.org/C22679943","wikidata":"https://www.wikidata.org/wiki/Q159375","display_name":"Standard deviation","level":2,"score":0.2623000144958496},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2556000053882599},{"id":"https://openalex.org/C123614077","wikidata":"https://www.wikidata.org/wiki/Q1364905","display_name":"Propagation of uncertainty","level":2,"score":0.2549000084400177},{"id":"https://openalex.org/C32230216","wikidata":"https://www.wikidata.org/wiki/Q7882499","display_name":"Uncertainty quantification","level":2,"score":0.2531000077724457},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.2524000108242035},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.25119999051094055}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.70543","doi":"https://doi.org/10.1002/jcc.70543","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.70543","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","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":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:43012091","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/43012091","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":"Journal of computational chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W175500101","https://openalex.org/W1552396428","https://openalex.org/W1971276365","https://openalex.org/W1971390139","https://openalex.org/W1973333099","https://openalex.org/W1989368783","https://openalex.org/W1999859339","https://openalex.org/W2011215428","https://openalex.org/W2014362516","https://openalex.org/W2018080384","https://openalex.org/W2024745355","https://openalex.org/W2036250557","https://openalex.org/W2057980421","https://openalex.org/W2064776185","https://openalex.org/W2074001047","https://openalex.org/W2076759175","https://openalex.org/W2077664755","https://openalex.org/W2082414924","https://openalex.org/W2121076213","https://openalex.org/W2151747795","https://openalex.org/W2256642227","https://openalex.org/W2320829587","https://openalex.org/W2333242253","https://openalex.org/W2333391665","https://openalex.org/W2345159345","https://openalex.org/W2478294658","https://openalex.org/W2530671512","https://openalex.org/W2567403950","https://openalex.org/W2580030329","https://openalex.org/W2594555137","https://openalex.org/W2621288607","https://openalex.org/W2639728117","https://openalex.org/W2785172829","https://openalex.org/W2808622548","https://openalex.org/W2811303134","https://openalex.org/W2893690737","https://openalex.org/W2902231384","https://openalex.org/W2905616388","https://openalex.org/W2909818016","https://openalex.org/W2998692818","https://openalex.org/W3012003610","https://openalex.org/W3045352698","https://openalex.org/W3082921705","https://openalex.org/W3084435036","https://openalex.org/W3088686314","https://openalex.org/W3119227629","https://openalex.org/W3134522152","https://openalex.org/W3181308313","https://openalex.org/W3182055317","https://openalex.org/W3215319012","https://openalex.org/W4220764474","https://openalex.org/W4281484823","https://openalex.org/W4312065895","https://openalex.org/W4319879430","https://openalex.org/W4386160744","https://openalex.org/W4386373863","https://openalex.org/W4391836666","https://openalex.org/W4404518874","https://openalex.org/W4408148722","https://openalex.org/W4408168391","https://openalex.org/W4408920503","https://openalex.org/W4411058142","https://openalex.org/W7130659324","https://openalex.org/W7154019848","https://openalex.org/W7213577988"],"related_works":[],"abstract_inverted_index":{"Developments":[0],"in":[1,28,59,148,168],"computational":[2,73,108,169],"chemistry":[3,183],"have":[4],"made":[5],"quantum":[6,182],"chemical":[7],"modeling":[8],"an":[9],"essential":[10],"tool":[11,67,164],"for":[12,68,103,113,121,155,165],"catalyst":[13,98,175],"design.":[14,187],"However,":[15],"so":[16],"far":[17],"theoretical":[18],"predictions":[19,116,170],"usually":[20],"lack":[21],"error":[22,40],"bars,":[23],"making":[24],"them":[25,173],"almost":[26],"useless":[27],"guiding":[29],"high-stakes":[30],"decisions.":[31],"Commonly":[32],"used":[33],"accuracy":[34],"metrics":[35],"such":[36],"as":[37,56,110,112],"mean":[38],"absolute":[39],"are":[41],"ill-defined":[42],"when":[43],"selectivity":[44],"depends":[45],"on":[46],"relative":[47,149],"energies":[48,150],"of":[49,51,71,97,106,132,144,151],"dozens":[50],"closely":[52],"related":[53],"transition":[54,153],"states,":[55],"often":[57],"happens":[58],"catalysis.":[60],"The":[61],"main":[62],"missing":[63],"ingredient":[64],"is":[65],"a":[66,72,81,94,101,107,128,135,141,162],"estimating":[69],"errors":[70],"protocol":[74,109],"where":[75],"many":[76],"computed":[77],"values":[78],"combine":[79],"into":[80,174],"single":[82],"prediction.":[83],"Here":[84],"we":[85,160],"show":[86],"how":[87],"Bayesian":[88],"statistics":[89],"can":[90],"be":[91],"applied":[92],"to":[93],"model":[95,157],"case":[96],"optimization,":[99],"providing":[100],"framework":[102],"assessing":[104,166],"reliability":[105],"well":[111],"telling":[114],"reliable":[115],"from":[117],"unreliable":[118],"ones":[119],"even":[120],"very":[122],"similar":[123],"compounds.":[124],"We":[125],"find":[126],"that":[127],"modest":[129],"B97-D/TZV(2d,2p)/PCM":[130],"level":[131],"theory":[133],"employing":[134],"semi-local":[136],"GGA-level":[137],"density":[138],"functional":[139],"provides":[140],"standard":[142],"deviation":[143],"only":[145],"~0.26":[146],"kcal/mol":[147],"enantiomeric":[152],"states":[154],"the":[156,179],"reaction.":[158],"Thus,":[159],"provide":[161],"practical":[163],"uncertainties":[167],"and":[171,184],"integrating":[172],"optimization":[176],"pipelines,":[177],"bridging":[178],"gap":[180],"between":[181],"experimental":[185],"catalysis":[186]},"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-11-12T00:00:00"}
