{"id":"W4401162468","doi":"10.1021/acs.jpclett.4c01616","title":"Predictive Guidelines for Electrocyclization of Dithienylethenes","year":2024,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry Letters","topic":"Photochromic and Fluorescence Chemistry","field":"Materials Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; Ministerio de Ciencia e Innovación; Government of Canada","keywords":"Photoexcitation; Ring (chemistry); Simple (philosophy); Chromophore; Molecular orbital; Computational chemistry; Chemistry; Molecule; Chemical physics; Computer science; Nanotechnology; Materials science; Physics; Photochemistry; Quantum mechanics; Excitation; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003338709,0.00009691263,0.000181521,0.00001150435,0.00003809459,0.00002139481,0.0003164271,0.00003048811,0.00002487562],"category_scores_gemma":[0.0002035158,0.00005775205,0.0001396438,0.0000890559,0.0001696091,0.0001154653,0.00002399847,0.0001275468,0.00000137109],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004011892,"about_ca_system_score_gemma":0.00006292447,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001566896,"about_ca_topic_score_gemma":2.448618e-8,"domain_scores_codex":[0.9992096,0.00001651802,0.0003099586,0.00008971788,0.0002396174,0.0001345639],"domain_scores_gemma":[0.9991611,0.0002602081,0.0001959633,0.000118556,0.000225073,0.00003907711],"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":[0.000110859,0.00002494028,0.000001999159,0.0001900474,0.00002454059,0.000001539989,0.0003137775,0.0006190292,0.9932809,0.00001328092,0.005317284,0.0001018339],"study_design_scores_gemma":[0.0001356372,0.00003518547,0.000006610985,0.0001790351,0.00008369493,0.00003084457,0.00008000278,0.004402797,0.9941921,0.0005798523,0.0002142009,0.0000600283],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.976732,0.0002182225,0.02102779,0.001775413,0.00008666915,0.00006669226,0.00002496401,0.00001518923,0.00005310011],"genre_scores_gemma":[0.9981988,0.0000162528,0.0003219204,0.0001353112,0.001283623,0.000004397722,0.000002691794,0.00001114203,0.00002585027],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02146685,"threshold_uncertainty_score":0.235506,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02046179129797585,"score_gpt":0.2989134429741376,"score_spread":0.2784516516761618,"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."}}