{"id":"W4251892127","doi":"10.26434/chemrxiv-2021-qc8vv-v2","title":"A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Catalytic Cross-Coupling Reactions","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada; University of Victoria","keywords":"Sonogashira coupling; Reactivity (psychology); Chemistry; Catalysis; Trifluoromethanesulfonate; Combinatorial chemistry; Oxidative addition; Aryl; Electrophile; Selectivity; Bromide; Oxidative coupling of methane; Coupling reaction; Reaction rate; Palladium; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009559235,0.001532334,0.0006740305,0.001139465,0.0003527467,0.001151786,0.000911355,0.001014544,0.002598228],"category_scores_gemma":[0.002540512,0.0004937727,0.001366445,0.0005288866,0.0006564782,0.001634495,0.0006031064,0.001223679,0.0008445526],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000937508,"about_ca_system_score_gemma":0.0006031517,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002128965,"about_ca_topic_score_gemma":0.001128861,"domain_scores_codex":[0.9996834,0.00005886673,0.00001079256,0.0001240072,0.00008309555,0.00003984824],"domain_scores_gemma":[0.9989642,0.0005681937,0.000169762,0.0001453059,0.0001061505,0.00004643107],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00008706066,0.00007494541,0.001939868,0.0000692195,0.00004580871,0.00007316897,0.00003653913,0.9460555,0.01795769,0.01659264,0.0005521811,0.01651527],"study_design_scores_gemma":[0.0000019635,0.00001854032,0.0002148154,0.000001840958,0.0000058469,0.00001698258,0.000003047641,0.9887775,0.003155329,0.007423422,0.0003736063,0.000007268636],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1070083,0.0002554843,0.8849762,0.0002090636,0.00002800232,0.00005915407,0.001113387,0.002092807,0.004257621],"genre_scores_gemma":[0.8878145,0.0003903612,0.1076394,0.00005892472,0.00003892677,0.0001712897,0.001031886,0.000360989,0.002493653],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002598228,"threshold_uncertainty_score":0.008691907,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04965392665395792,"score_gpt":0.3184546612038893,"score_spread":0.2688007345499314,"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."}}