{"id":"W1987656263","doi":"10.1016/j.molcata.2010.03.022","title":"Theory and application of medium to high throughput prediction method techniques for asymmetric catalyst design☆","year":2010,"lang":"en","type":"article","venue":"Journal of Molecular Catalysis A Chemical","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":22,"is_retracted":false,"has_abstract":false,"ca_institutions":"McGill University; National Research Council Canada; Biotechnology Research Institute","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Throughput; Computer science; Catalysis; Chemistry; Telecommunications; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.00369393,0.0007319535,0.0008871403,0.001252726,0.001158107,0.00170634,0.003361982,0.001114197,0.00339808],"category_scores_gemma":[0.01280491,0.0007756914,0.0009896217,0.001260354,0.001278999,0.002439849,0.001366905,0.002232671,0.0007835231],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001350021,"about_ca_system_score_gemma":0.001413605,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002740998,"about_ca_topic_score_gemma":0.002390956,"domain_scores_codex":[0.9986598,0.0005081469,0.00005546532,0.0001651519,0.0005312769,0.00008001026],"domain_scores_gemma":[0.990712,0.006991317,0.0003480609,0.0009282412,0.0008754093,0.0001450757],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000181107,0.0002495229,0.002902422,0.0002158095,0.0001562952,0.0002221252,0.0001288742,0.5077374,0.005449004,0.3399475,0.00574527,0.1370647],"study_design_scores_gemma":[0.000004696627,0.00001162757,0.0001331864,0.000003511962,0.000006910279,0.00001626145,0.000003306251,0.9699852,0.0009949602,0.02843926,0.0003952381,0.000005857758],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01471619,0.0003007287,0.9815985,0.000371149,0.00009891197,0.00003717255,0.00008247901,0.0004635966,0.002331285],"genre_scores_gemma":[0.524169,0.0007553601,0.4670843,0.0002465949,0.0003100811,0.0004745211,0.000379305,0.0002970786,0.006283884],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00369393,"threshold_uncertainty_score":0.01953554,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00855505740748463,"score_gpt":0.3030876860212572,"score_spread":0.2945326286137726,"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."}}