{"id":"W2041932909","doi":"10.1007/s10910-012-0119-2","title":"Molecular alignment as a penalized permutation Procrustes problem","year":2012,"lang":"en","type":"article","venue":"Journal of Mathematical Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":7,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Permutation (music); Dimension (graph theory); Procrustes analysis; Mathematics; Curse of dimensionality; Combinatorics; Function (biology); Penalty method; Algorithm; Computer science; Mathematical optimization; Geometry; Physics; Statistics; Biology","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00108068,0.0001339703,0.0002474189,0.00003702227,0.00003581988,0.00009825298,0.000493596,0.00005633875,0.0001336276],"category_scores_gemma":[0.0004882427,0.0001060942,0.0001587618,0.0001621808,0.00003344308,0.0005545123,0.0001331541,0.0001804161,0.00004003718],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009987282,"about_ca_system_score_gemma":0.0001509072,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":2.08819e-7,"about_ca_topic_score_gemma":2.915812e-9,"domain_scores_codex":[0.9982585,0.00008424993,0.0005472676,0.0001173659,0.0007544447,0.0002382008],"domain_scores_gemma":[0.9986694,0.0003265493,0.0003837735,0.0001976468,0.0001965072,0.0002261584],"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":[0.0001306411,0.003287533,0.0002580542,0.002515641,0.0005058846,0.0002808195,0.006850158,0.01150853,0.5212179,0.4382493,0.002044756,0.01315069],"study_design_scores_gemma":[0.001001356,0.00009090089,0.0001221395,0.000335225,0.00007786722,0.002955248,0.0002228419,0.02838536,0.5568414,0.4087123,0.000904138,0.0003512301],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2847527,0.0002350313,0.7052932,0.0008613222,0.00005344761,0.00009962626,4.321116e-7,0.00002270558,0.008681596],"genre_scores_gemma":[0.6628958,0.000002713469,0.3367496,0.0001143211,0.000108748,0.000007739145,5.989652e-7,0.000009550577,0.0001109927],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.3781431,"threshold_uncertainty_score":0.4326398,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01551036083267159,"score_gpt":0.3038785687683057,"score_spread":0.2883682079356341,"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."}}