{"id":"W4400140963","doi":"","title":"Using computational chemistry tools for assessing atmospheric chemistry of emerging contaminants","year":2024,"lang":"en","type":"article","venue":"HAL (Le Centre pour la Communication Scientifique Directe)","topic":"Air Quality Monitoring and Forecasting","field":"Environmental Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Toronto Metropolitan University; Toronto Zoo","funders":"","keywords":"Chemistry; Atmospheric chemistry; Environmental chemistry; Computer science; Biochemical engineering; Engineering; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.001987992,0.0001288215,0.0001523235,0.000005012434,0.0002512779,0.0002245805,0.0002724246,0.00007401859,0.0002798696],"category_scores_gemma":[0.000686903,0.0001403994,0.00009597365,0.0002732148,0.0001763774,0.0003201075,0.0001860389,0.0001295409,0.000006993215],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001518089,"about_ca_system_score_gemma":0.00006165051,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001781557,"about_ca_topic_score_gemma":0.000006115296,"domain_scores_codex":[0.9986035,0.0002680381,0.0003228643,0.0003355735,0.0002561572,0.0002139195],"domain_scores_gemma":[0.9981073,0.001195834,0.0001646715,0.0003081371,0.0001520423,0.00007198436],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00001225839,0.0003322198,0.01252908,0.0009304089,0.00008077567,0.00000663135,0.008508865,0.0169385,0.494442,0.001715562,0.0003210559,0.4641826],"study_design_scores_gemma":[0.000263753,2.09263e-7,0.002885804,0.001279614,0.00003176198,0.0000162448,0.0005038745,0.7765747,0.2134721,0.001060189,0.003652958,0.0002587951],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6488929,0.0001583959,0.3412341,0.0002749184,0.00006237785,0.00008411142,0.00001227941,0.00007155613,0.009209307],"genre_scores_gemma":[0.8608409,0.000006464107,0.1372615,0.00000696642,0.00002160864,0.00000945683,0.0000476817,0.00002004072,0.001785395],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7596362,"threshold_uncertainty_score":0.5725321,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03065230163526631,"score_gpt":0.2804981557071357,"score_spread":0.2498458540718693,"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."}}