{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001935093,0.0001826201,0.0002397402,0.00006732323,0.0003146484,0.00002709798,0.0005407913,0.00001137197,0.0001632396],"category_scores_gemma":[0.00001193833,0.0001568968,0.0001469586,0.0005319896,0.0005628882,0.000331282,0.0009028389,0.0001297131,0.000263458],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003888057,"about_ca_system_score_gemma":0.00005618313,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002636039,"about_ca_topic_score_gemma":9.683899e-8,"domain_scores_codex":[0.9986306,0.0000287772,0.0003269356,0.0004332192,0.0002858716,0.0002945556],"domain_scores_gemma":[0.9992902,0.00002808135,0.000149912,0.0002648513,0.0001439266,0.000123059],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00004936501,0.001097574,0.009594356,0.0001076474,0.0001604525,0.00003762479,0.006631282,0.008523727,0.05177131,0.7050101,0.003844851,0.2131717],"study_design_scores_gemma":[0.0001330706,0.00004845599,0.001068798,0.0001312738,0.00001742196,0.000003566893,0.0001186641,0.001549046,0.006094717,0.9900926,0.0004650428,0.0002773275],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1023729,0.001466097,0.7727771,0.0001852205,0.0002992819,0.0005100038,0.00001387254,0.00006816095,0.1223074],"genre_scores_gemma":[0.9620208,0.000006071363,0.03768137,0.0001124901,0.00005966207,0.00005368795,0.0000110462,0.0000116758,0.0000431644],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8596479,"threshold_uncertainty_score":0.6398068,"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."}}