{"id":"W1776481423","doi":"10.1007/s11224-015-0661-1","title":"The kernel energy method (KEM) delivers fast and accurate QTAIM electrostatic charge for atoms in large molecules","year":2015,"lang":"en","type":"article","venue":"Structural Chemistry","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":24,"is_retracted":false,"has_abstract":false,"ca_institutions":"Saint Mary's University; Mount Saint Vincent University; Dalhousie University","funders":"","keywords":"Atoms in molecules; Dipole; Chemistry; Molecule; Quantum; Atom (system on chip); Delocalized electron; Charge (physics); Electron; Molecular physics; Statistical physics; Quantum mechanics; Physics","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":[0.0006795783,0.0005284333,0.0004524273,0.0005435943,0.0004490904,0.0007656698,0.001170568,0.0007649988,0.005320648],"category_scores_gemma":[0.002047822,0.0002319198,0.0003381581,0.0006534421,0.0003355602,0.001626467,0.001291524,0.001019475,0.00245455],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003777411,"about_ca_system_score_gemma":0.0006883561,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007729977,"about_ca_topic_score_gemma":0.001290484,"domain_scores_codex":[0.9997787,0.0000338418,0.00001136654,0.00002385047,0.0001295224,0.00002274895],"domain_scores_gemma":[0.9994513,0.0001527211,0.00004819305,0.0001486231,0.000166074,0.00003304886],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0005019579,0.0001532599,0.002589323,0.0006052799,0.0001096209,0.0003946079,0.0002312928,0.1417648,0.1198354,0.1119841,0.01280194,0.6090283],"study_design_scores_gemma":[0.00002928116,0.00005752064,0.0008142383,0.00001935544,0.00001323266,0.0002104606,0.00004852883,0.92208,0.04288508,0.02644252,0.00736174,0.00003813011],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01711936,0.0002534508,0.9769266,0.0001536666,0.00008212906,0.00002780151,0.000184851,0.002163028,0.003089156],"genre_scores_gemma":[0.4047265,0.0006632525,0.5804763,0.000204883,0.00007020609,0.0001207398,0.0005604734,0.001347858,0.01182965],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005320648,"threshold_uncertainty_score":0.01779932,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01106685772583446,"score_gpt":0.2866778904896509,"score_spread":0.2756110327638164,"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."}}