{"id":"W4412167378","doi":"10.1021/acs.jchemed.5c00313","title":"A Problem-Based Introduction to Machine Learning in the Undergraduate Organic Chemistry Laboratory: Prediction of Diels–Alder Reaction Rates","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Education","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Diels–Alder reaction; Alder; Chemistry; Computer science; Organic chemistry; Mathematics education; Mathematics; Ecology; Biology; Catalysis","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":[0.0005808444,0.0001338515,0.0002094277,0.0001031363,0.00004494485,0.00004049416,0.000270205,0.0001497866,0.0001493748],"category_scores_gemma":[0.001561233,0.0001108902,0.00007026864,0.000702573,0.00004719351,0.0001362467,0.00002735297,0.0008516146,0.000001461378],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004541222,"about_ca_system_score_gemma":0.001089834,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002002991,"about_ca_topic_score_gemma":0.000002249123,"domain_scores_codex":[0.9986231,0.00005506614,0.0005740678,0.0001892002,0.0003873084,0.0001712861],"domain_scores_gemma":[0.998592,0.00012871,0.0003872173,0.0002388068,0.0005807609,0.0000724767],"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":[0.000134892,0.0004376838,0.003557863,0.0004503308,0.00003013727,7.859759e-7,0.0001842735,0.0001109281,0.9897499,0.00002049595,0.003383687,0.001938996],"study_design_scores_gemma":[0.000495395,0.00002749638,0.0002812518,0.0002450351,0.00004594308,0.00001886733,0.0003957477,0.0003680461,0.981771,0.0005980901,0.01567726,0.00007589212],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9725042,0.0002032948,0.0001725694,0.02543752,0.0001340489,0.0001013472,0.000006181752,0.00001997767,0.001420877],"genre_scores_gemma":[0.9978474,0.00003519101,0.0004112097,0.00009988536,0.0007099389,0.00002147982,0.00006322406,0.00001382276,0.0007978529],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02534321,"threshold_uncertainty_score":0.4521972,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007187982872064252,"score_gpt":0.277191959774992,"score_spread":0.2700039769029278,"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."}}