{"id":"W4393119741","doi":"10.1002/qua.27364","title":"Towards universal substituent constants: Parameterizing bond critical point properties with electronegativity descriptors","year":2024,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Lakehead University","funders":"Queen Elizabeth Scholars; Alliance de recherche numérique du Canada; Lakehead University","keywords":"Electronegativity; Substituent; Computational chemistry; Point (geometry); Chemistry; Thermodynamics; Physics; Mathematics; Stereochemistry; Organic chemistry; Geometry","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":[0.00007647621,0.0001712384,0.0002155513,0.00003353243,0.00004636286,0.0001173345,0.0002503425,0.00002668666,0.00009308421],"category_scores_gemma":[0.00004852105,0.0001287713,0.0001285843,0.00007838933,0.0002781679,0.0004211107,0.0000663193,0.0003939348,0.000003735295],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002015667,"about_ca_system_score_gemma":0.0002268368,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001531984,"about_ca_topic_score_gemma":1.474365e-7,"domain_scores_codex":[0.9988849,0.00001069113,0.00029815,0.0001714415,0.0004309396,0.0002039385],"domain_scores_gemma":[0.9992086,0.0001008947,0.0001195367,0.00007802073,0.0004033541,0.00008960446],"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":[0.0004050615,0.0003348525,0.000837975,0.0001050203,0.001295155,0.0002573314,0.0005003408,0.0002504169,0.9596938,0.03307135,0.0007318549,0.002516842],"study_design_scores_gemma":[0.0004245908,0.00007627013,0.00002032692,0.0006417253,0.00007975354,0.00009877994,0.001149931,0.0005995329,0.9415563,0.05396899,0.001152366,0.0002314129],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9428519,0.0005332376,0.05120972,0.001151804,0.0004303359,0.00003989185,0.0000439685,0.00002873481,0.003710425],"genre_scores_gemma":[0.9983643,0.00001133085,0.001002702,0.00002039242,0.0005305681,0.000003063043,0.00000504198,0.00001847389,0.00004408818],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05551245,"threshold_uncertainty_score":0.5251142,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01666761083717572,"score_gpt":0.2705810054338728,"score_spread":0.2539133945966971,"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."}}