{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001686945,0.0005900169,0.0006694232,0.001891032,0.000409176,0.00076018,0.001671648,0.0006198076,0.002213533],"category_scores_gemma":[0.007583275,0.0002188192,0.0007353534,0.001899781,0.0005586721,0.001321078,0.0007280924,0.0009820313,0.0006141824],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009979683,"about_ca_system_score_gemma":0.001226146,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006772329,"about_ca_topic_score_gemma":0.004639601,"domain_scores_codex":[0.9992148,0.0002148838,0.00004259515,0.0001466448,0.0003278111,0.00005318517],"domain_scores_gemma":[0.9967007,0.001462857,0.0002303642,0.0007311288,0.0007840868,0.0000908859],"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":[0.0002218086,0.0004724016,0.0161444,0.0003889103,0.0001559047,0.0001169065,0.0001470738,0.7629167,0.03056171,0.0311025,0.002818794,0.1549529],"study_design_scores_gemma":[0.00002411539,0.0001343752,0.002911152,0.00001579803,0.00002270059,0.00002705061,0.00004151475,0.9736918,0.0136104,0.005215385,0.00428155,0.00002416394],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2907797,0.0006344003,0.6932222,0.0002124371,0.0001091132,0.0004597499,0.004141665,0.003641601,0.006799087],"genre_scores_gemma":[0.7547193,0.000366874,0.2372905,0.00006239704,0.00002655804,0.0003731703,0.005629579,0.0003684731,0.001163162],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006772329,"threshold_uncertainty_score":0.01346582,"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."}}