{"id":"W4413629832","doi":"10.3390/molecules30173500","title":"Predicting the Post-Hartree-Fock Electron Correlation Energy of Complex Systems with the Information-Theoretic Approach","year":2025,"lang":"en","type":"article","venue":"Molecules","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Alliance de recherche numérique du Canada; China Scholarship Council; Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China; Canada Research Chairs","keywords":"Hartree–Fock method; Electronic correlation; Correlation; Total correlation; Statistical physics; Energy (signal processing); Electron; Physics; Mathematics; Quantum mechanics","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":[0.001612628,0.0006674948,0.0005197609,0.0009112404,0.0004991112,0.0008080159,0.001723981,0.0008457082,0.001509595],"category_scores_gemma":[0.005199609,0.0002882715,0.0005454718,0.0005195319,0.001290009,0.003260874,0.0008469364,0.001488253,0.0003831307],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008414649,"about_ca_system_score_gemma":0.0009580737,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001364362,"about_ca_topic_score_gemma":0.001376381,"domain_scores_codex":[0.9996551,0.0001382976,0.00001416817,0.00003835544,0.0001162314,0.00003786259],"domain_scores_gemma":[0.9982533,0.0009850211,0.0001661045,0.0004000624,0.0001370439,0.00005840968],"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":[0.00006768973,0.0001071243,0.002006813,0.0002274034,0.00008675583,0.0001148677,0.0001092104,0.7739794,0.008670761,0.1853729,0.0009109287,0.02834612],"study_design_scores_gemma":[0.000002738073,0.00001663455,0.0002328784,0.000007779094,0.000003661459,0.00001260249,0.0000116032,0.9664955,0.001844267,0.03110815,0.0002529562,0.00001124359],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1237242,0.0006326408,0.8664607,0.000553025,0.00005568559,0.00006036284,0.0002427107,0.000786502,0.007484149],"genre_scores_gemma":[0.8327116,0.0006250675,0.1641974,0.0001720842,0.00004507444,0.0001405331,0.0003238152,0.0001833492,0.001601217],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.001723981,"threshold_uncertainty_score":0.008528531,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003945508903280342,"score_gpt":0.2021945291975726,"score_spread":0.1982490202942922,"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."}}