{"id":"W2062170476","doi":"10.1007/s10910-011-9938-9","title":"Molecular fragment shape variation index for functional groups and the holographic properties of electron density","year":2011,"lang":"en","type":"article","venue":"Journal of Mathematical Chemistry","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Variation (astronomy); Fragment (logic); Electron density; Index (typography); Electron; Mathematics; Physics; Computer science; Astrophysics; Algorithm; 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":[0.0005293503,0.0002023585,0.0002914495,0.0008503136,0.0003956753,0.0005824141,0.0005140704,0.0004130073,0.001904292],"category_scores_gemma":[0.001765928,0.0001092231,0.0002130289,0.000441465,0.001207626,0.001424512,0.0004379496,0.0005282497,0.0001094879],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006343636,"about_ca_system_score_gemma":0.0002200614,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004664135,"about_ca_topic_score_gemma":0.0004315251,"domain_scores_codex":[0.9999251,0.0000207776,0.000002735816,0.00001257497,0.00002556374,0.00001325358],"domain_scores_gemma":[0.9993426,0.0002925682,0.00009645749,0.0001094194,0.00007269719,0.00008626182],"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":[0.0002414393,0.00006510346,0.001319551,0.00007448164,0.00001437203,0.0001503156,0.0001993241,0.0296515,0.03857992,0.9033535,0.001494598,0.02485581],"study_design_scores_gemma":[0.0000378638,0.00009727154,0.004273036,0.00001827251,0.00001829818,0.0002586919,0.0001118791,0.5509677,0.01385111,0.4286386,0.001646902,0.00008040696],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8298278,0.00110365,0.1445745,0.0007137203,0.0001339879,0.00003266106,0.0001891934,0.0001879358,0.02323658],"genre_scores_gemma":[0.9922028,0.0002014737,0.005538903,0.00004305525,0.00003975858,0.00001234223,0.00004772859,0.00003578291,0.001878329],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001904292,"threshold_uncertainty_score":0.006370425,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01126383081035819,"score_gpt":0.1920516976710227,"score_spread":0.1807878668606646,"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."}}