{"id":"W2314267490","doi":"10.1021/jp1093417","title":"Atoms and Bonds in Molecules from Radial Densities","year":2010,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Molecule; Atom (system on chip); Atoms in molecules; Atomic physics; Molecular physics; Materials science; Chemistry; Physics; Quantum mechanics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001432297,0.000745061,0.0009628944,0.002335725,0.0008684666,0.001892477,0.001773638,0.000999345,0.007785832],"category_scores_gemma":[0.004460449,0.0005981289,0.0007848226,0.002105747,0.001354083,0.003252247,0.001749665,0.001763863,0.003087121],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008841977,"about_ca_system_score_gemma":0.0009232461,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002520662,"about_ca_topic_score_gemma":0.00231488,"domain_scores_codex":[0.9993536,0.0002369828,0.00002205285,0.00005487014,0.0002917419,0.00004079765],"domain_scores_gemma":[0.9993588,0.0002805982,0.00005227226,0.0001288133,0.0001451599,0.00003439944],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00004271248,0.00001728138,0.0002556771,0.0002644811,0.00001732686,0.00007205385,0.0001646736,0.04768671,0.002416793,0.9062159,0.003684108,0.03916228],"study_design_scores_gemma":[0.00002596999,0.00002439571,0.0002788091,0.0001487611,0.00001509885,0.0001295441,0.0001023333,0.2693036,0.002206084,0.7030419,0.02468216,0.00004130944],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.01846633,0.004077976,0.9393055,0.0006653051,0.0002138311,0.0001444072,0.0005744091,0.0005477297,0.03600441],"genre_scores_gemma":[0.3246682,0.009630701,0.6435609,0.0004214783,0.0003691777,0.0006087631,0.001616262,0.0008804746,0.018244],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007785832,"threshold_uncertainty_score":0.02604616,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002713022307435768,"score_gpt":0.2026013996140908,"score_spread":0.199888377306655,"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."}}