{"id":"W3163489566","doi":"10.1039/d1sc01777b","title":"Directed regioselective <i>ortho</i>,<i>ortho</i>′-magnesiations of aromatics and heterocycles using <i>s</i>Bu<sub>2</sub>Mg in toluene","year":2021,"lang":"en","type":"article","venue":"Chemical Science","topic":"Coordination Chemistry and Organometallics","field":"Chemistry","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"De Beers (Canada)","funders":"Deutsche Forschungsgemeinschaft","keywords":"Regioselectivity; Toluene; Chemistry; Medicinal chemistry; Computational chemistry; Organic chemistry; Stereochemistry; Catalysis","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":[0.0001857224,0.0001838168,0.0002938,0.00007076707,0.0001307479,0.00006117031,0.0002640498,0.0001267545,0.00005962518],"category_scores_gemma":[0.0009373085,0.0002012749,0.00006553995,0.001548401,0.0005757819,0.0002637903,0.0002202639,0.0002116433,0.000001123653],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001287387,"about_ca_system_score_gemma":0.0002609909,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009407735,"about_ca_topic_score_gemma":0.00001382133,"domain_scores_codex":[0.9982588,0.00001592646,0.0004250574,0.0005377979,0.0004063105,0.0003560983],"domain_scores_gemma":[0.9988514,0.0001988604,0.0001839911,0.0003245097,0.0002647309,0.0001765695],"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":[0.000006699476,0.0001248596,0.004208436,0.0001211778,0.000006973358,0.00001012622,0.0001260515,0.00002335493,0.9944131,0.0001016528,0.000006964949,0.000850553],"study_design_scores_gemma":[0.0003156602,0.000003442952,0.001354097,0.00009121914,0.00002375427,0.00005174367,0.000112362,0.002376424,0.9949259,0.000437647,0.00008780783,0.0002200111],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.994988,0.0002329088,0.0000827286,0.0001156699,0.00002172396,0.00004395251,0.00001781853,0.00006031358,0.004436905],"genre_scores_gemma":[0.9976076,0.00006666505,0.002173752,0.00004660172,0.00003131335,0.000007549014,0.00001743452,0.00001360537,0.0000354216],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004401484,"threshold_uncertainty_score":0.8207754,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01234750428012845,"score_gpt":0.2389513433959185,"score_spread":0.22660383911579,"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."}}