{"id":"W2003654490","doi":"10.1063/1.4894228","title":"Deriving the Hirshfeld partitioning using distance metrics","year":2014,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Vlaamse regering; Natural Sciences and Engineering Research Council of Canada; Fonds Wetenschappelijk Onderzoek; Canadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of Canada","keywords":"Computer science","routes":{"ca_aff":true,"ca_fund":true,"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":[0.001445741,0.0006921586,0.000668058,0.001790606,0.0009429505,0.001660868,0.001093675,0.001155107,0.002806094],"category_scores_gemma":[0.007288353,0.0003432897,0.0005759447,0.001063823,0.00184424,0.002825245,0.002443174,0.001247622,0.0008236102],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001443434,"about_ca_system_score_gemma":0.001034703,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001554612,"about_ca_topic_score_gemma":0.001395487,"domain_scores_codex":[0.9993433,0.0002337685,0.00003276193,0.000116161,0.0002040687,0.00006983649],"domain_scores_gemma":[0.9986396,0.0006192689,0.0001394395,0.00019033,0.0003025874,0.0001086945],"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":[0.00002204584,0.00001224996,0.0003148254,0.0000529886,0.00001339059,0.00009833407,0.0001187627,0.04616185,0.00198336,0.932624,0.001012704,0.01758558],"study_design_scores_gemma":[0.000006813373,0.0000189579,0.0001528003,0.0000193909,0.000004050241,0.00005726888,0.0000480903,0.1925488,0.0007379523,0.8042099,0.00217798,0.00001808519],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.04149817,0.0004602399,0.9429037,0.0004192761,0.0000582357,0.00004965427,0.0001179708,0.00008899791,0.01440373],"genre_scores_gemma":[0.6428494,0.0009629158,0.3455938,0.0004180608,0.0001853799,0.0001798221,0.0005534332,0.0002918745,0.008965302],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.002806094,"threshold_uncertainty_score":0.01047289,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01754252411362696,"score_gpt":0.2618665852301176,"score_spread":0.2443240611164906,"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."}}