{"id":"W4243581145","doi":"10.16889/isomerdesign-5-supp","title":"PeakAL: Protons I Have Known and Loved, Too — Another Fifty Shades of Grey-Market Spectra. Supplementary Data","year":2017,"lang":"en","type":"report","venue":"","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Isomer Design (Canada)","funders":"University of Toronto","keywords":"Tryptamines; Benzofuran; Chemistry; Spectral line; NMR spectra database; Indole test; Stereochemistry; Physics; Tryptamine","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0006279183,0.00111909,0.0004817312,0.001709775,0.001063367,0.0007238587,0.001234659,0.0009213313,0.336182],"category_scores_gemma":[0.001879076,0.0003633181,0.0003253146,0.003587136,0.0004674481,0.002432729,0.001287732,0.001224814,0.04304795],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004540826,"about_ca_system_score_gemma":0.0004450795,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00174615,"about_ca_topic_score_gemma":0.003530556,"domain_scores_codex":[0.9996289,0.00002637057,0.00001495599,0.00007788733,0.0001654279,0.00008639078],"domain_scores_gemma":[0.9986707,0.0002783652,0.000184964,0.0002228243,0.000441076,0.0002020323],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.004107916,0.0002204687,0.006224349,0.00276084,0.0001353749,0.001807199,0.0005416023,0.0003089876,0.1484764,0.004655304,0.7069463,0.1238152],"study_design_scores_gemma":[0.0001423095,0.0004995885,0.04238068,0.0003795217,0.0001335647,0.004173746,0.001599825,0.001444035,0.09065122,0.005071026,0.8533083,0.000216345],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"dataset","genre_gemma":"dataset","genre_scores_codex":[0.2171201,0.009340431,0.02726718,0.00979207,0.01096616,0.0003782438,0.457794,0.008707849,0.258634],"genre_scores_gemma":[0.4519454,0.008086042,0.04670109,0.004321809,0.001569387,0.0005099512,0.2979195,0.004356275,0.1845906],"genre_candidate":"dataset","genre_consensus":"dataset","teacher_disagreement_score":0.336182,"threshold_uncertainty_score":0.9468558,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06981421894354764,"score_gpt":0.3595842576244542,"score_spread":0.2897700386809066,"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."}}