{"id":"W3082161020","doi":"10.1002/jcc.26404","title":"Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in molecules","year":2020,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Lakehead University","funders":"Compute Canada; Government of Ontario; Lakehead University","keywords":"Chemistry; Quantum chemistry; Atoms in molecules; Substituent; Computational chemistry; Basis set; Molecule; Basis (linear algebra); Electronic structure; Density functional theory; Sensitivity (control systems); Bond length; Quantum; Statistical physics; Quantum mechanics; Mathematics; Stereochemistry; Physics; 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":[0.0002024585,0.0001509284,0.0003105276,0.00001962241,0.00003025392,0.00001167363,0.0002305849,0.0001049588,0.000180735],"category_scores_gemma":[0.0002554539,0.0001330657,0.000286192,0.000148774,0.00024935,0.0000858809,0.00005586723,0.0004216892,2.433993e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006178845,"about_ca_system_score_gemma":0.0003368412,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000171723,"about_ca_topic_score_gemma":0.000001129375,"domain_scores_codex":[0.9986881,0.0000458819,0.0006000817,0.0001473047,0.0004001632,0.0001184573],"domain_scores_gemma":[0.998313,0.000509606,0.0006184048,0.0001180462,0.0003411921,0.00009973345],"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":[0.000428184,0.0001783197,0.0008125709,0.0001556768,0.000227724,0.00008822478,0.0006471042,0.1650359,0.8317983,0.0004231453,0.0001132158,0.00009165876],"study_design_scores_gemma":[0.001461639,0.00001928536,0.000379852,0.000407945,0.000151072,0.0001431398,0.004922949,0.06998216,0.9038978,0.01827148,0.0001334745,0.0002292636],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9589043,0.0002747147,0.03932315,0.000308399,0.00002743856,0.00002353173,0.0002618459,0.000007696282,0.0008689419],"genre_scores_gemma":[0.9989994,0.00001986443,0.0007778525,0.00006990632,0.00006899655,5.980291e-7,0.00004373801,0.00001209529,0.000007507454],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09505378,"threshold_uncertainty_score":0.5426264,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02366173203095959,"score_gpt":0.2309204216545985,"score_spread":0.2072586896236389,"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."}}