{"id":"W4391406507","doi":"10.1016/j.matt.2024.01.002","title":"Rational design of organic molecules with inverted gaps between the first excited singlet and triplet","year":2024,"lang":"en","type":"article","venue":"Matter","topic":"Organic Light-Emitting Diodes Research","field":"Engineering","cited_by":45,"is_retracted":false,"has_abstract":false,"ca_institutions":"Vector Institute; Canadian Institute for Advanced Research; University of Toronto","funders":"Natural Resources Canada; University of Toronto; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Canada First Research Excellence Fund; Simon Fraser University; Government of Ontario; Compute Canada; Canada Foundation for Innovation; Ontario Research Foundation; National Science Foundation","keywords":"Singlet fission; Excited state; Singlet state; HOMO/LUMO; Molecule; Chemistry; Molecular orbital; Population; Chemical physics; Molecular physics; Atomic physics; Physics","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":[0.0001421938,0.00009547958,0.0001051564,0.00007630865,0.00003916051,0.00008662009,0.0001127436,0.00004169994,0.0004047865],"category_scores_gemma":[0.0000154978,0.00006173304,0.00001367389,0.0002718794,0.00006035929,0.00006571894,0.00003412784,0.0001413663,0.0001158067],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003073251,"about_ca_system_score_gemma":0.0000214499,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000431067,"about_ca_topic_score_gemma":0.0000031133,"domain_scores_codex":[0.9993969,0.00003033795,0.0001299333,0.0001203828,0.0001771625,0.0001452533],"domain_scores_gemma":[0.9995654,0.0002250553,0.000009729678,0.000147005,0.00002405598,0.00002879189],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00009840061,0.00008364601,0.1669305,0.003747017,0.002050128,0.0001405589,0.008865197,0.002375794,0.3548993,0.0003129798,0.459274,0.001222447],"study_design_scores_gemma":[0.002172292,0.0003636231,0.1123727,0.001105834,0.0002995299,0.0001437055,0.0002157785,0.2428018,0.6052282,0.0004920535,0.033612,0.001192449],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8925128,0.001063831,0.09811539,0.006287569,0.0001262804,0.0005552616,0.00003692307,0.0003670475,0.000934875],"genre_scores_gemma":[0.9990482,0.000007615162,0.0005093023,0.0001489131,0.00007250115,0.000009338794,0.00000994848,0.00004291622,0.0001512964],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.425662,"threshold_uncertainty_score":0.4432128,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01410728618808454,"score_gpt":0.2118643584043435,"score_spread":0.1977570722162589,"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."}}