{"id":"W4281701069","doi":"10.1021/jacs.2c01013","title":"Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst","year":2022,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Catalytic Cross-Coupling Reactions","field":"Chemistry","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina","funders":"Agence Nationale de la Recherche","keywords":"Chemistry; Iridium; Organometallic chemistry; Carbene; Catalysis; Ligand (biochemistry); Isotopic labeling; Surface modification; Combinatorial chemistry; Organic chemistry; Physical chemistry","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":[0.0001706609,0.0001366209,0.0003261475,0.00001367314,0.0001529855,0.00001484885,0.0004311624,0.00004452368,0.0002783966],"category_scores_gemma":[0.0001544465,0.0001095808,0.0006461181,0.0003200023,0.0003605626,0.00005569514,0.0003063988,0.0007002238,7.028216e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003811228,"about_ca_system_score_gemma":0.0001738152,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001927664,"about_ca_topic_score_gemma":0.000005929247,"domain_scores_codex":[0.9985008,0.000003808344,0.0004511117,0.0001605771,0.0006999561,0.0001838054],"domain_scores_gemma":[0.9979787,0.0002019919,0.001216857,0.0003363403,0.000189692,0.00007644235],"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":[0.00006106596,0.0001042397,0.00900862,0.00001920336,0.00009961739,0.000005962052,0.0002123272,0.002171071,0.9870453,8.313029e-7,0.001021242,0.0002504663],"study_design_scores_gemma":[0.0005071029,0.00002087524,0.0009973561,0.00001393553,0.0001275444,0.0003111208,0.0003126588,0.008861756,0.9883943,0.0001011713,0.0002329514,0.0001192154],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9991208,0.00005597326,0.00006452812,0.0003915383,0.00008247772,0.00004025621,0.000225744,0.00001204251,0.000006641364],"genre_scores_gemma":[0.9985676,0.000001892466,0.001156669,0.0001227361,0.00005080009,0.000001371625,0.00003965183,0.00002272875,0.00003659495],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008011264,"threshold_uncertainty_score":0.4468575,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006622821422117021,"score_gpt":0.2456470871484587,"score_spread":0.2390242657263417,"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."}}