{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.006437996,0.0006520471,0.001142217,0.0001943742,0.0003498133,0.0007849361,0.003840029,0.000318672,0.06387216],"category_scores_gemma":[0.001709626,0.0005126852,0.00009743788,0.00007194988,0.001036039,0.0006821,0.003251097,0.0003958443,0.00008884493],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001201196,"about_ca_system_score_gemma":0.001342974,"about_ca_topic_candidate":true,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01337382,"about_ca_topic_score_gemma":0.001773175,"domain_scores_codex":[0.9943186,0.0003584946,0.001097459,0.001797236,0.001660119,0.0007680868],"domain_scores_gemma":[0.9935814,0.0002430524,0.001496153,0.004201049,0.0003090684,0.0001692485],"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":[0.0001444113,0.0002148527,0.01891342,0.002168654,0.00007131794,0.00009675974,0.000314915,0.000009775506,0.1343134,0.00007804728,0.841758,0.001916545],"study_design_scores_gemma":[0.0005292033,0.0002281262,0.009514959,0.0004450459,0.0001482488,0.0002127333,0.00008474824,0.0007350846,0.03189694,0.0002493876,0.9550259,0.0009296805],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"other","genre_gemma":"other","genre_scores_codex":[0.07204664,0.001517513,0.001640041,0.003035923,0.007344706,0.008697256,0.0289525,0.000461966,0.8763034],"genre_scores_gemma":[0.139626,0.003887928,0.2306661,0.001008727,0.005733063,0.0006959859,0.005773392,0.0008421096,0.6117667],"genre_candidate":"other","genre_consensus":"other","teacher_disagreement_score":0.2645367,"threshold_uncertainty_score":0.9997325,"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."}}