{"id":"W4401715282","doi":"10.1002/chem.202402282","title":"Quantitative Reactivity Models for Oxidative Addition to L <sub>2</sub> Pd(0): Additional Substrate Classes, Solvents, and Mechanistic Insights","year":2024,"lang":"en","type":"article","venue":"Chemistry - A European Journal","topic":"Radical Photochemical Reactions","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada; Research Corporation for Science Advancement","keywords":"Chemistry; Aryl; Nucleophile; Computational chemistry; Reactivity (psychology); Bond-dissociation energy; Dissociation (chemistry); Physical chemistry; Organic chemistry; Catalysis; Alkyl","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":[0.001918258,0.001143518,0.0006800946,0.0005671727,0.000197535,0.0007111565,0.001310371,0.0007915571,0.002067539],"category_scores_gemma":[0.002424118,0.0003447922,0.001418596,0.0003876904,0.000637262,0.001405455,0.0005476343,0.001279456,0.0006227941],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00116342,"about_ca_system_score_gemma":0.0005659045,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003434969,"about_ca_topic_score_gemma":0.001861028,"domain_scores_codex":[0.9996202,0.0001288582,0.00001733951,0.00009076342,0.00007959897,0.00006312436],"domain_scores_gemma":[0.9984909,0.0009748339,0.0002631217,0.0001060921,0.0001279552,0.00003696308],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00006450313,0.00007083634,0.000778961,0.00005259474,0.00002566012,0.00003787011,0.00002679292,0.9784755,0.008949808,0.006926925,0.0002083661,0.00438232],"study_design_scores_gemma":[0.000002860196,0.00002526259,0.0001285057,0.000001138946,0.000005097543,0.000005700328,0.00000316574,0.9973263,0.001544315,0.0008109541,0.0001416207,0.000005119774],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.4967183,0.0007658539,0.4911413,0.0007568666,0.00004232722,0.0001642564,0.001311194,0.0009377007,0.008162054],"genre_scores_gemma":[0.9769769,0.0003491515,0.01566618,0.0000798781,0.00002320386,0.0002165505,0.0005408234,0.0000958295,0.006051493],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003434969,"threshold_uncertainty_score":0.01014483,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02975136652787068,"score_gpt":0.2586851534540167,"score_spread":0.228933786926146,"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."}}