{"id":"W2740186554","doi":"10.1007/s00214-017-2114-y","title":"Fuzzy atoms in molecules from Bregman divergences","year":2017,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Statistical Mechanics and Entropy","field":"Physics and Astronomy","cited_by":14,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"","keywords":"Bregman divergence; Divergence (linguistics); Molecule; Physics; Atoms in molecules; Statistical physics; Mathematics; Quantum mechanics; Applied mathematics","routes":{"ca_aff":true,"ca_fund":false,"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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00008137517,0.0001501625,0.0001839094,0.000006404114,0.0001582188,0.0001509099,0.0005244985,0.00005926557,0.006724311],"category_scores_gemma":[0.00006388792,0.0001319039,0.00005624868,0.00002340665,0.0003111527,0.00008025833,0.0001931012,0.0001756528,0.0001486187],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000141168,"about_ca_system_score_gemma":0.0000171432,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002256749,"about_ca_topic_score_gemma":6.145533e-7,"domain_scores_codex":[0.9990714,0.00001249394,0.0001693903,0.0002806119,0.0001787411,0.0002873895],"domain_scores_gemma":[0.9992507,0.00008152129,0.0000741454,0.0004521005,0.0000271822,0.0001143659],"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":[0.00002588812,0.00007001284,0.03297604,0.000006121455,0.00002025768,0.00000955925,0.00002142018,9.245732e-7,0.002760703,0.9600304,0.000106028,0.003972649],"study_design_scores_gemma":[0.0003943307,0.000007586965,0.01122424,0.0000365368,0.00001728853,2.248063e-7,0.00006645292,0.002863288,0.01589456,0.9691702,0.0001225609,0.0002027771],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8881984,0.00001568364,0.002709843,0.0001835373,0.0001078036,0.00004937821,0.0002371666,0.00001379603,0.1084843],"genre_scores_gemma":[0.9992645,0.000003098293,0.0002507099,0.00003055881,0.0002971487,0.0000125529,0.00003902988,0.00001252496,0.00008981956],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1110661,"threshold_uncertainty_score":0.9941837,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007421115012773925,"score_gpt":0.2557732744640177,"score_spread":0.2483521594512438,"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."}}