{"id":"W4381513239","doi":"10.26434/chemrxiv-2023-5796t","title":"Towards Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Lakehead University","funders":"Alliance de recherche numérique du Canada; Lakehead University","keywords":"Substituent; Transferability; Chemistry; Limiting; Linear regression; Solvation; Multivariate statistics; Principal component analysis; Computational chemistry; Mathematics; Molecule; Stereochemistry; Econometrics; Statistics; 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":[0.005411007,0.001281588,0.001101362,0.001988513,0.0003719743,0.001685102,0.001615261,0.001291362,0.002707581],"category_scores_gemma":[0.02036741,0.00054288,0.0008367443,0.002647355,0.002174694,0.003262833,0.002091233,0.002828906,0.001069845],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001061271,"about_ca_system_score_gemma":0.001140137,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00145309,"about_ca_topic_score_gemma":0.001123355,"domain_scores_codex":[0.9981341,0.00077848,0.0001079646,0.000370258,0.0005002855,0.0001089844],"domain_scores_gemma":[0.9939043,0.003234369,0.0008058017,0.001290851,0.0005966343,0.0001680208],"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":[0.0005082323,0.0002700284,0.009431747,0.001591361,0.0003747884,0.0002231555,0.0004397453,0.3210844,0.05985206,0.2904246,0.006044624,0.3097552],"study_design_scores_gemma":[0.00005083353,0.0003082308,0.003775059,0.0001887413,0.00013699,0.0001543837,0.0001077066,0.7725684,0.02646814,0.179942,0.01617368,0.0001258276],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.03846999,0.002507687,0.9538579,0.0004061761,0.0001193766,0.000107672,0.0006287415,0.001094253,0.00280822],"genre_scores_gemma":[0.5588616,0.003372387,0.4311481,0.000638484,0.0002489431,0.0004231573,0.001632096,0.0008782499,0.002797017],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005411007,"threshold_uncertainty_score":0.02861655,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05322206860647604,"score_gpt":0.2928119101458638,"score_spread":0.2395898415393877,"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."}}