{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001020624,0.0008607678,0.000796292,0.0007654053,0.0007781516,0.002070028,0.001264801,0.001373861,0.003807937],"category_scores_gemma":[0.005324348,0.000381471,0.001017225,0.0006644508,0.0004737123,0.001346336,0.0009618753,0.001338403,0.0005147782],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007244971,"about_ca_system_score_gemma":0.001523194,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01278879,"about_ca_topic_score_gemma":0.008879371,"domain_scores_codex":[0.9997202,0.0001051678,0.00001602161,0.0000390376,0.00009555246,0.0000240553],"domain_scores_gemma":[0.9968858,0.002308495,0.0001441948,0.0001835317,0.0003757037,0.000102335],"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":[0.00006031753,0.0001435935,0.002614043,0.0001371173,0.000104402,0.00006774694,0.00003278281,0.9766965,0.001951934,0.005736879,0.0009118317,0.01154282],"study_design_scores_gemma":[0.00001454843,0.00001514175,0.0001465444,0.000006306135,0.0000109134,0.000006577347,0.000008338066,0.9957425,0.0006752518,0.002914223,0.0004547141,0.000004841763],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4370087,0.001235374,0.4989084,0.002377047,0.0004575828,0.0003958565,0.003039252,0.005420574,0.0511572],"genre_scores_gemma":[0.8477947,0.0008099543,0.1458143,0.0003753187,0.0001135947,0.0003388409,0.001171924,0.0004662323,0.003115127],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01278879,"threshold_uncertainty_score":0.02542871,"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."}}