{"id":"W2952256963","doi":"10.1002/chin.201123275","title":"ChemInform Abstract: Reactivity and Selectivity of Heterogenized Homogeneous Catalysts: Insights from Molecular Simulations","year":2011,"lang":"en","type":"article","venue":"ChemInform","topic":"Surface Chemistry and Catalysis","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"BC Innovation Council","funders":"","keywords":"Chemistry; Homogeneous; Reactivity (psychology); Selectivity; Catalysis; Homogeneous catalysis; Combinatorial chemistry; Computational chemistry; Nanotechnology; Organic chemistry; Statistical physics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008326847,0.001178696,0.001156359,0.000814357,0.0004291892,0.001037111,0.001298908,0.001729104,0.01295293],"category_scores_gemma":[0.001489349,0.0004529728,0.0005991497,0.00149746,0.0004751327,0.001338913,0.0006539648,0.002298768,0.006764777],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001148321,"about_ca_system_score_gemma":0.0008460322,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002575105,"about_ca_topic_score_gemma":0.002856853,"domain_scores_codex":[0.9996798,0.00004352641,0.00001271045,0.00005240307,0.0001826751,0.00002887293],"domain_scores_gemma":[0.9994435,0.0002732259,0.00002685372,0.00003513385,0.0001984969,0.00002284403],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004924374,0.0001618922,0.0004311588,0.01217563,0.0004799736,0.0001835644,0.00007610199,0.02857646,0.01736073,0.07670256,0.6250179,0.2383416],"study_design_scores_gemma":[0.0003322938,0.0002465447,0.0008601694,0.0009462074,0.0005322958,0.0002506752,0.00004639506,0.03574482,0.07708011,0.02368067,0.860142,0.0001378627],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"review","genre_gemma":"empirical","genre_scores_codex":[0.01981017,0.8159587,0.02979128,0.01773748,0.0092653,0.0001414533,0.006237251,0.001527653,0.09953066],"genre_scores_gemma":[0.1166188,0.8248641,0.01135127,0.003844779,0.003913874,0.0002170102,0.008245597,0.0005649392,0.03037958],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01295293,"threshold_uncertainty_score":0.04333186,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01122510559318094,"score_gpt":0.1943548548685117,"score_spread":0.1831297492753308,"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."}}