{"id":"W2460241808","doi":"10.1063/1.4953557","title":"Interpolation of property-values between electron numbers is inconsistent with ensemble averaging","year":2016,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":44,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Interpolation (computer graphics); Classification of discontinuities; Microcanonical ensemble; Integer (computer science); Mathematics; Electron; Canonical ensemble; Property (philosophy); Differentiable function; Statistical physics; Physics; Applied mathematics; Mathematical analysis; Quantum mechanics; Computer science; Classical mechanics; Statistics","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":[0.0001060667,0.000156311,0.0003379431,0.00001337521,0.00004211352,0.000006771861,0.000225685,0.00001927533,0.00001142746],"category_scores_gemma":[0.000009326739,0.00006610515,0.0001313542,0.0001117628,0.0002010387,0.000210523,0.00007462956,0.0002172728,0.00000356543],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005275785,"about_ca_system_score_gemma":0.00004495108,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001192379,"about_ca_topic_score_gemma":6.071313e-8,"domain_scores_codex":[0.9990308,0.00003098015,0.0003554476,0.00009592842,0.0002870095,0.0001997982],"domain_scores_gemma":[0.9987311,0.0002605125,0.0005275857,0.0001757847,0.000250266,0.00005470763],"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":[0.0001661043,0.00009406122,0.008030059,0.00001639607,0.0003880254,1.862691e-7,0.0008116315,0.00002593198,0.9773937,0.0006387144,0.0006841394,0.01175108],"study_design_scores_gemma":[0.0005069586,0.0000800244,0.00004906774,0.0001743273,0.0001334232,0.000001225744,0.0001133212,0.0000118298,0.8562967,0.1424511,0.00007529553,0.0001066661],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9634917,0.00003172047,0.03320161,0.0006000805,0.00002266351,0.00008083437,0.000008102218,0.000006767359,0.002556464],"genre_scores_gemma":[0.9986692,0.000005147895,0.0006551704,0.00003186505,0.0005324432,0.000001423175,0.00000131029,0.00002004065,0.0000833682],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1418124,"threshold_uncertainty_score":0.269569,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01219928428232289,"score_gpt":0.2478190363071498,"score_spread":0.2356197520248269,"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."}}