{"id":"W2181322547","doi":"10.51847/gxltrkj","title":"10.51847/GXlTrkJ","year":2000,"lang":"en","type":"article","venue":"Time to knit","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Quantitative structure–activity relationship; Pharmacophore; Benzothiophene; Chemistry; Test set; Training set; Computational chemistry; Stereochemistry; Machine learning; Computer science; Artificial intelligence; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":["insufficient_payload"],"consensus_categories":["insufficient_payload"],"category_scores_codex":[0.0005173824,0.001772342,0.0007770257,0.001955689,0.0009749202,0.002926014,0.001263393,0.003179943,0.9483156],"category_scores_gemma":[0.0007897211,0.0005198009,0.0007313036,0.00169388,0.0009234885,0.002141732,0.002183769,0.001427838,0.9617473],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007745365,"about_ca_system_score_gemma":0.000632986,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002213963,"about_ca_topic_score_gemma":0.001648774,"domain_scores_codex":[0.9996736,0.00002648252,0.00002473299,0.0001061406,0.0001060397,0.00006295031],"domain_scores_gemma":[0.9993353,0.0001148192,0.00005600873,0.0001618289,0.0001464906,0.0001854302],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0004722878,0.0004955969,0.002108298,0.0004942783,0.00003482722,0.0006880816,0.0001229843,0.0009912845,0.0118918,0.008518551,0.3424191,0.6317629],"study_design_scores_gemma":[0.0001337147,0.0001272966,0.002340554,0.0002117453,0.00002621368,0.001054501,0.0001077475,0.00182219,0.003134511,0.002532588,0.9884738,0.00003510369],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"other","genre_gemma":"other","genre_scores_codex":[0.004697606,0.001222165,0.006236458,0.001875993,0.001344577,0.0001543045,0.004434814,0.007504404,0.9725296],"genre_scores_gemma":[0.007604389,0.0004243337,0.00206722,0.000570358,0.0001676712,0.00006453028,0.003200814,0.0005472377,0.9853536],"genre_candidate":"other","genre_consensus":"other","teacher_disagreement_score":0.05168444,"threshold_uncertainty_score":0.07372159,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01028836704223927,"score_gpt":0.2282015505417107,"score_spread":0.2179131834994715,"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."}}