{"id":"W2617379689","doi":"10.1039/c7cp02613g","title":"New Fukui, dual and hyper-dual kernels as bond reactivity descriptors","year":2017,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Consejo Nacional de Ciencia y Tecnología, Guatemala; Consejo Nacional de Ciencia y Tecnología; Canadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of Canada","keywords":"Dual (grammatical number); Reactivity (psychology); Bond; Chemistry; Computational chemistry; Medicine; Philosophy","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":[0.001900121,0.000812076,0.0008717515,0.002055516,0.0004176053,0.001901261,0.001373873,0.001220856,0.002182237],"category_scores_gemma":[0.005249463,0.0002934559,0.001058216,0.0008627591,0.001958332,0.003280394,0.001711233,0.001652429,0.0005752271],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009148202,"about_ca_system_score_gemma":0.0006131431,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004023258,"about_ca_topic_score_gemma":0.0002066103,"domain_scores_codex":[0.9991747,0.0002310589,0.00004374012,0.0001719537,0.0002509927,0.0001276313],"domain_scores_gemma":[0.9977134,0.0007742009,0.0005069464,0.000329466,0.0004048963,0.0002711497],"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":[0.0002207342,0.0002283115,0.002236282,0.0002827604,0.00007824526,0.0002021521,0.0002550297,0.1219833,0.02362941,0.809111,0.001807188,0.0399656],"study_design_scores_gemma":[0.00001602306,0.0001008005,0.001026218,0.00002409037,0.00002776222,0.000152003,0.00006847417,0.7236662,0.004339097,0.2681996,0.002296843,0.00008290449],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1007352,0.0008585795,0.8904971,0.000390304,0.0001407078,0.00006997674,0.0001917247,0.0003499224,0.006766493],"genre_scores_gemma":[0.8799243,0.0007332229,0.1114157,0.0003009735,0.0002189825,0.0002467794,0.0003353608,0.0002733528,0.006551269],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.002182237,"threshold_uncertainty_score":0.01004893,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03082396015383112,"score_gpt":0.3061136407614715,"score_spread":0.2752896806076404,"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."}}