{"id":"W4387022952","doi":"10.26434/chemrxiv-2023-wq1tb","title":"Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Organic Light-Emitting Diodes Research","field":"Engineering","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Natural Resources Canada; Canada First Research Excellence Fund; Vetenskapsrådet; Canadian Institute for Advanced Research","keywords":"Excited state; Singlet state; OLED; Molecule; Quantum; Ultrashort pulse; Diode; Quantum computer; Quantum chemistry; Chemistry; Materials science; Nanotechnology; Physics; Atomic physics; Optoelectronics; Quantum mechanics; Supramolecular chemistry; Laser","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":[],"consensus_categories":[],"category_scores_codex":[0.001213351,0.0006712375,0.001283954,0.0007814707,0.0009098467,0.001105996,0.001299375,0.001457393,0.002655769],"category_scores_gemma":[0.003094654,0.0004295979,0.0007894695,0.001054661,0.0007641019,0.0007629127,0.000926353,0.00126817,0.0003091767],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008151854,"about_ca_system_score_gemma":0.001812949,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00676126,"about_ca_topic_score_gemma":0.00728177,"domain_scores_codex":[0.9996578,0.0001831593,0.00001193577,0.00002864651,0.00007611088,0.00004233777],"domain_scores_gemma":[0.9977452,0.001852743,0.00006914296,0.0001257581,0.000136505,0.000070626],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00009718448,0.0001140043,0.0005013898,0.0001014684,0.00005794391,0.0001366735,0.00003089201,0.9791582,0.000618916,0.01116684,0.001065415,0.006950989],"study_design_scores_gemma":[0.00001804015,0.000008404151,0.00004096788,0.000002104728,0.000003351553,0.000003986488,0.000006247461,0.9981707,0.0001907699,0.001426899,0.0001261476,0.000002330604],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6494617,0.00120782,0.3165827,0.001902682,0.000217384,0.0002471685,0.001754868,0.002227986,0.02639753],"genre_scores_gemma":[0.8879208,0.0002626397,0.106525,0.0002914238,0.00004741352,0.0005289905,0.001025336,0.0002418097,0.003156539],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00676126,"threshold_uncertainty_score":0.01344377,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05570371100330557,"score_gpt":0.3100340442456437,"score_spread":0.2543303332423382,"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."}}