{"id":"W4243624669","doi":"10.1002/chin.201220261","title":"ChemInform Abstract: No Barrier Theory — A New Approach to Calculating Rate Constants in Solution","year":2012,"lang":"en","type":"article","venue":"ChemInform","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Chemistry; Reaction rate constant; Computational chemistry; Thermodynamics; Physical chemistry; Quantum mechanics; Kinetics; 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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0009254572,0.000353861,0.0003391154,0.00007604388,0.0001129329,0.00008738451,0.0004824974,0.0003774182,0.005091027],"category_scores_gemma":[0.001431371,0.0003575069,0.0001210867,0.0002780973,0.00009978584,0.0005494741,0.0002888108,0.0006620773,0.0006407389],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006273506,"about_ca_system_score_gemma":0.0003506446,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005716904,"about_ca_topic_score_gemma":0.000004186873,"domain_scores_codex":[0.9973706,2.464965e-7,0.0005970749,0.0003395449,0.0004515449,0.001241001],"domain_scores_gemma":[0.9980808,0.000159068,0.0001592722,0.0006439877,0.0001121924,0.0008447163],"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":[0.0003783946,0.00034096,0.001934065,0.001610377,0.0001222553,0.00001283627,0.007535754,0.000003631741,0.5226164,0.0009842936,0.05665882,0.4078022],"study_design_scores_gemma":[0.001056421,0.00000474219,0.0002999304,0.0001314631,0.00001300657,0.00003340608,0.0007830638,0.0001230424,0.9189808,0.0001114066,0.07794274,0.0005199906],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"other","genre_gemma":"empirical","genre_scores_codex":[0.02134849,0.00009586616,0.000006914266,0.00004113977,0.00007533669,0.0001815924,0.00003154823,0.0001137299,0.9781054],"genre_scores_gemma":[0.7809283,0.0000134042,0.0004266612,0.0001700359,0.0009005768,0.00008016014,0.0001703536,0.00004986305,0.2172606],"genre_candidate":"other","genre_consensus":null,"teacher_disagreement_score":0.7608448,"threshold_uncertainty_score":0.9998877,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03366347264348929,"score_gpt":0.2842054660429419,"score_spread":0.2505419933994526,"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."}}