{"id":"W3188953685","doi":"10.1007/s11244-021-01468-3","title":"Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts","year":2021,"lang":"en","type":"article","venue":"Topics in Catalysis","topic":"Synthetic Organic Chemistry Methods","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Norges Forskningsråd","keywords":"Chemistry; Metathesis; Carbene; Ligand (biochemistry); Pincer ligand; Pyridine; Medicinal chemistry; Substituent; Salt metathesis reaction; Catalysis; Alkene; Thio-; Stereochemistry; Pincer movement; Organic chemistry; Polymerization","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003084182,0.0001555247,0.0003422798,0.00005882345,0.00003780185,0.00002118809,0.0001373163,0.0001288012,0.0002438015],"category_scores_gemma":[0.0003191136,0.0001713152,0.00007820239,0.0003239161,0.00007239023,0.00006185027,0.00009797107,0.0001243917,0.000002339553],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001345811,"about_ca_system_score_gemma":0.0001311312,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006978362,"about_ca_topic_score_gemma":0.000005684062,"domain_scores_codex":[0.9987487,0.00009503328,0.000383324,0.0003705927,0.0002463261,0.0001560047],"domain_scores_gemma":[0.9990652,0.0003255241,0.0001479671,0.0003020931,0.0001069893,0.000052289],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00007855797,0.0004095734,0.001859266,0.0002706048,0.0004342181,0.00005620005,0.009243366,0.001943705,0.9785578,0.0009818501,0.00007406733,0.006090842],"study_design_scores_gemma":[0.0004359751,0.000006026938,0.0001662013,0.00003616465,0.0001093003,0.00003910131,0.0009220786,0.002179775,0.9935315,0.002361211,0.00005726518,0.0001553742],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9353253,0.002727863,0.05400843,0.0003508736,0.00008869258,0.0001333631,0.00004158101,0.00007693616,0.00724696],"genre_scores_gemma":[0.9701099,0.00003244801,0.02923742,0.00001712775,0.000048576,0.00001871906,0.0001158527,0.00002006848,0.0003998377],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03478465,"threshold_uncertainty_score":0.6986032,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03780953608778036,"score_gpt":0.2972454792783205,"score_spread":0.2594359431905401,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}