{"id":"W4252059058","doi":"10.1007/1-4020-3286-2_80","title":"Simulating Reactions That Occur Once in a Blue Moon","year":2005,"lang":"en","type":"book-chapter","venue":"","topic":"Zeolite Catalysis and Synthesis","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Reaction coordinate; Metastability; Degrees of freedom (physics and chemistry); Computation; Chemical reaction; Reaction rate; Transition state; Phase (matter); Elementary reaction; Statistical physics; Chemical physics; Chemistry; Computational chemistry; Physics; Classical mechanics; Computer science; Thermodynamics; Kinetics; Quantum mechanics; Catalysis; Algorithm","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":[0.0001233035,0.0004601032,0.0006455188,0.0001101539,0.0004118206,0.0005851067,0.001153016,0.0009226627,0.01122523],"category_scores_gemma":[0.0004702384,0.0003392607,0.0004877634,0.0001997108,0.000508109,0.0009503863,0.0007220333,0.0009599033,0.0006896704],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005218872,"about_ca_system_score_gemma":0.0003730123,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002759737,"about_ca_topic_score_gemma":0.002876464,"domain_scores_codex":[0.9999489,0.0000115578,0.00000155939,0.000009414613,0.00001862871,0.00001000843],"domain_scores_gemma":[0.9998671,0.00009353075,0.000005710372,0.00001544603,0.000008200959,0.000009969985],"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":[0.0001429647,0.00008305119,0.0006039047,0.0002504601,0.00005254638,0.0001540419,0.0002596698,0.8648733,0.01601563,0.09139954,0.002693733,0.02347106],"study_design_scores_gemma":[0.00008175344,0.00004645633,0.0002245818,0.00001611638,0.00002314779,0.00006766702,0.00008939299,0.921162,0.01056574,0.05173409,0.01596966,0.00001938388],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.4975312,0.001500371,0.2266284,0.001006782,0.0005532411,0.0001319102,0.0008121186,0.002433451,0.2694026],"genre_scores_gemma":[0.8692204,0.000974526,0.07265525,0.0002107022,0.00005341273,0.0001694708,0.0005273427,0.0007680878,0.0554209],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01122523,"threshold_uncertainty_score":0.03755212,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0401201251534663,"score_gpt":0.254819562116777,"score_spread":0.2146994369633107,"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."}}