{"id":"W4248081485","doi":"10.1007/s00214-015-1728-1","title":"Relations between real molecules through abstract molecules: the reference cluster approach","year":2015,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Molecule; Integer (computer science); Charge (physics); Cluster (spacecraft); Atomic nucleus; Physics; Statistical physics; Symmetry (geometry); Electron; Quantum; Quantum mechanics; Atoms in molecules; Theoretical physics; Mathematics; 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":[0.001653832,0.0005157561,0.001084919,0.00226843,0.001355281,0.00206854,0.003603663,0.001171306,0.007657967],"category_scores_gemma":[0.004376722,0.0003254932,0.001178006,0.002848438,0.002887098,0.005157952,0.001556701,0.001545475,0.00120281],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001317093,"about_ca_system_score_gemma":0.00116557,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006678784,"about_ca_topic_score_gemma":0.003609187,"domain_scores_codex":[0.999086,0.0003855658,0.00002771352,0.0001538257,0.0002698463,0.00007699477],"domain_scores_gemma":[0.9981741,0.0006304681,0.0001110409,0.0007174929,0.0002947622,0.00007224892],"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":[0.000007560454,0.000004460885,0.00003971957,0.00002104959,0.000008180727,0.00001274787,0.00005100098,0.008727716,0.0001875165,0.9886159,0.0005067762,0.001817218],"study_design_scores_gemma":[0.000007933723,0.00001360281,0.0001351537,0.00001094978,0.00001449836,0.00001657366,0.00003425622,0.09274849,0.0003983987,0.9029532,0.003649607,0.0000173831],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.07565919,0.002220202,0.8154122,0.001860564,0.0003300025,0.0001042627,0.0007366195,0.000624016,0.103053],"genre_scores_gemma":[0.8101574,0.002799895,0.1635694,0.0004512093,0.0003950773,0.0002510038,0.0008227572,0.0004316203,0.02112168],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007657967,"threshold_uncertainty_score":0.02561849,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02645070538432459,"score_gpt":0.2838495673400928,"score_spread":0.2573988619557682,"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."}}