{"id":"W1988457126","doi":"10.1007/s10910-011-9940-2","title":"Molecular fragment shape variation index applied to intramolecular interaction studies","year":2011,"lang":"en","type":"article","venue":"Journal of Mathematical Chemistry","topic":"Crystallization and Solubility Studies","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Intramolecular force; Variation (astronomy); Fragment (logic); Index (typography); Mathematics; Chemistry; Computational chemistry; Stereochemistry; Physics; Algorithm; Computer science","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":[0.000623686,0.0002633428,0.0004255131,0.0009199239,0.0003088838,0.0004326609,0.0003814713,0.0002561471,0.0006601652],"category_scores_gemma":[0.001028707,0.0001281368,0.000296277,0.001155429,0.0002767375,0.000443318,0.0003764231,0.0006009967,0.0001436016],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000481216,"about_ca_system_score_gemma":0.0003182182,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00137777,"about_ca_topic_score_gemma":0.001112982,"domain_scores_codex":[0.9997723,0.00006252489,0.000009801369,0.00004263749,0.00008639246,0.00002642622],"domain_scores_gemma":[0.9995647,0.0001947278,0.00004576104,0.00006143983,0.0001010697,0.00003232545],"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":[0.0007557085,0.0001872818,0.005163695,0.0001692235,0.00006922524,0.0001986576,0.0001861642,0.04391763,0.8316066,0.009131695,0.000604504,0.1080096],"study_design_scores_gemma":[0.00001531849,0.0002682024,0.005544138,0.000007699596,0.00004406909,0.0001548808,0.00004805089,0.7040812,0.2873249,0.001081329,0.001383956,0.00004630203],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7851719,0.001461296,0.2070826,0.00006560881,0.00005114129,0.000115486,0.0002559228,0.0007542135,0.005041826],"genre_scores_gemma":[0.9664119,0.0003361076,0.03226701,0.00001258727,0.00001066013,0.00004973631,0.0001227097,0.00008956175,0.0006996795],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00137777,"threshold_uncertainty_score":0.003491521,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03727506540708102,"score_gpt":0.2933260489536246,"score_spread":0.2560509835465435,"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."}}