{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001323191,0.0003776859,0.000432098,0.000008880276,0.0002709445,0.0005617675,0.0009836149,0.0001131572,0.000007767058],"category_scores_gemma":[0.0003539454,0.0003839284,0.0001946716,0.0001263302,0.0003008561,0.001205329,0.00136238,0.0005139315,0.00004405303],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000997899,"about_ca_system_score_gemma":0.0002285081,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007878061,"about_ca_topic_score_gemma":1.662333e-7,"domain_scores_codex":[0.9977618,0.00003064194,0.0002230761,0.0009020318,0.0006148124,0.0004676594],"domain_scores_gemma":[0.9976308,0.0004005893,0.00022934,0.001177234,0.00009242526,0.0004696664],"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":[0.00002637849,0.000298066,0.0000595377,0.00004792363,0.00003472471,0.00001727511,0.0002443374,0.00006972792,0.9352269,0.01018626,0.001788672,0.05200022],"study_design_scores_gemma":[0.0004505441,0.0000177936,0.0003703149,0.00001945238,0.00002199558,0.00002783982,0.000006039451,0.01339307,0.8137812,0.1704053,0.00109749,0.0004089033],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9533139,0.00002563483,0.03548123,0.000922574,0.000130395,0.0001054564,0.00001334179,0.0001592248,0.009848173],"genre_scores_gemma":[0.9847783,0.000002837775,0.01305147,0.0001466927,0.001676157,0.00001079217,0.00001463955,0.00002884819,0.0002902835],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1602191,"threshold_uncertainty_score":0.9998612,"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."}}