{"id":"W4410518842","doi":"10.1002/jcc.70131","title":"Development and Validation of Atomic Group Descriptors for Substituent Effects","year":2025,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Lakehead University","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; Northern Ontario Heritage Fund Corporation","keywords":"Substituent; Computational chemistry; Chemistry; Atomic charge; Molecule; Chemical physics; Stereochemistry; Organic chemistry","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":[0.00005214168,0.00006610978,0.0001495385,0.00001704044,0.0000401429,0.000006244152,0.00005020181,0.00001354566,0.000002470829],"category_scores_gemma":[0.00001218149,0.00006243578,0.00005217185,0.00004662667,0.00003151981,0.00005307623,0.0000222694,0.00005637527,1.034135e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003695801,"about_ca_system_score_gemma":0.00006590375,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":2.784277e-7,"about_ca_topic_score_gemma":8.958311e-9,"domain_scores_codex":[0.9995223,0.000003331835,0.0002570566,0.0000604063,0.00009840007,0.00005845385],"domain_scores_gemma":[0.9993728,0.0001785949,0.0002232188,0.00002552903,0.0001754597,0.00002437862],"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":[0.0004108531,0.0008712498,0.02761012,0.002356899,0.001918496,0.000001790858,0.0009377283,0.09450562,0.8084999,0.02103966,0.001605827,0.04024181],"study_design_scores_gemma":[0.0006497999,0.000006986174,0.0008594094,0.0001031903,0.00003101648,5.267267e-7,0.00006209204,0.00006332446,0.7582406,0.23947,0.0004614174,0.00005159934],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8936397,0.00009489473,0.1058365,0.00002549533,0.00004987558,0.00004483632,0.000003143756,0.000001881332,0.0003036612],"genre_scores_gemma":[0.9748051,6.651897e-7,0.02506194,0.000007913128,0.00007396283,0.00000470961,0.00001506117,0.000003574905,0.00002709839],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2184303,"threshold_uncertainty_score":0.2546057,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007227121184462176,"score_gpt":0.2514443723359738,"score_spread":0.2442172511515117,"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."}}