{"id":"W4205339990","doi":"10.1002/wcms.98","title":"deMon2k","year":2011,"lang":"en","type":"article","venue":"Wiley Interdisciplinary Reviews Computational Molecular Science","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":219,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Quantum chemistry; Quantum chemical; Density functional theory; Key (lock); Chemistry; Computer science; Computational chemistry; Physics; Quantum mechanics; Catalysis; Molecule; Organic chemistry; Reaction mechanism","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":[0.001188791,0.0006253672,0.0007661087,0.0005846421,0.0006388406,0.001248311,0.002164372,0.0006558748,0.08832119],"category_scores_gemma":[0.002724644,0.0003465099,0.0008015953,0.0007010311,0.0005665625,0.001451422,0.002048396,0.001425038,0.01377654],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009886817,"about_ca_system_score_gemma":0.001129983,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002665078,"about_ca_topic_score_gemma":0.003549754,"domain_scores_codex":[0.9995333,0.0001737927,0.00001717891,0.00006697454,0.0001391508,0.00006962577],"domain_scores_gemma":[0.9992841,0.0002859614,0.00002767065,0.000182173,0.0001595222,0.00006068957],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008753967,0.0002018141,0.001295261,0.0009507512,0.0001596299,0.0002672797,0.0001990925,0.1371088,0.00333435,0.4286647,0.2570263,0.1699166],"study_design_scores_gemma":[0.0002369581,0.000061541,0.0003012235,0.00009037757,0.00002653427,0.0001332745,0.0000340028,0.6593162,0.006901467,0.1600742,0.1727811,0.00004318156],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.02944603,0.0009891782,0.6582644,0.00223486,0.0008376737,0.0004682446,0.0250355,0.07079107,0.2119331],"genre_scores_gemma":[0.3644542,0.0006471481,0.5119342,0.002099561,0.0001642438,0.001465427,0.02791835,0.02617885,0.06513815],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.08832119,"threshold_uncertainty_score":0,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02908403132687711,"score_gpt":0.315051531697627,"score_spread":0.2859675003707499,"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."}}