{"id":"W4414544819","doi":"10.1021/acs.jctc.5c01375","title":"Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Model Reduction and Neural Networks","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Thermochemistry; Stability (learning theory); Density functional theory; Lattice (music); Range (aeronautics); Hybrid functional; Characterization (materials science)","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":[0.0002770626,0.00006338858,0.0001193165,0.00005649645,0.0000386886,0.00002604778,0.00003242776,0.00002578524,0.00009905426],"category_scores_gemma":[0.000007439217,0.00005267231,0.00007143259,0.0000941956,0.00003267822,0.0001095975,0.00001591686,0.0001144415,8.603504e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000169712,"about_ca_system_score_gemma":0.00002140336,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":8.289607e-7,"about_ca_topic_score_gemma":5.583432e-9,"domain_scores_codex":[0.9994729,0.00007805218,0.0002127386,0.00007675993,0.00009312083,0.00006639789],"domain_scores_gemma":[0.9996329,0.00008426657,0.000126226,0.00003012276,0.00008495285,0.00004155747],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.001714418,0.0002848354,0.0004349639,0.00008503484,0.0002538464,0.000001217382,0.0007457887,0.006536948,0.01953934,0.5939561,0.004388042,0.3720595],"study_design_scores_gemma":[0.001699349,0.00005121356,0.0003096499,0.00006746283,0.00007831155,0.00001126666,0.0002494975,0.0366951,0.03466778,0.9246505,0.001407539,0.0001122726],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5430648,0.0001228328,0.4551288,0.0002566932,0.0002196684,0.00004235764,9.160856e-7,0.000006260789,0.001157658],"genre_scores_gemma":[0.9987014,0.000006846411,0.0007513892,0.0001125434,0.0002619067,0.000002800442,0.0000118289,0.000002654238,0.0001486217],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4556366,"threshold_uncertainty_score":0.2147914,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02840164157205742,"score_gpt":0.2737351779408745,"score_spread":0.2453335363688171,"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."}}