{"id":"W2010986524","doi":"10.1063/1.3483464","title":"Communication: Explicit construction of functional derivatives in potential-driven density-functional theory","year":2010,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Density functional theory; Functional theory; Computer science; Computational chemistry; Chemistry","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":[0.001679442,0.0004923914,0.0008423112,0.0005451036,0.0008149399,0.001180327,0.001360361,0.001312206,0.006041623],"category_scores_gemma":[0.003637454,0.0004109776,0.0007667022,0.0005576584,0.00121971,0.002098772,0.001376552,0.001835741,0.001469493],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005967845,"about_ca_system_score_gemma":0.0009206548,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006532808,"about_ca_topic_score_gemma":0.001007315,"domain_scores_codex":[0.9994666,0.0001769347,0.00002746856,0.00003733992,0.000257301,0.00003423851],"domain_scores_gemma":[0.9990863,0.0004555925,0.0000482612,0.0002226476,0.0001252013,0.00006202869],"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":[0.00001937443,0.0000294909,0.0001001405,0.0001681788,0.00001543158,0.0001771544,0.0001060763,0.03023704,0.002846966,0.946923,0.00426685,0.01511033],"study_design_scores_gemma":[0.00001935662,0.00001433368,0.00007785951,0.00003863718,0.000006453836,0.0001102597,0.00001496155,0.4459971,0.001901752,0.5423639,0.0094276,0.00002781965],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.02696098,0.0008085379,0.9483084,0.001834684,0.0008285514,0.00008865628,0.0003351731,0.0005590008,0.02027602],"genre_scores_gemma":[0.4015653,0.00158314,0.5788009,0.001042041,0.0004325556,0.0003563559,0.0007317948,0.00113416,0.01435382],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006041623,"threshold_uncertainty_score":0.02021122,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01109640818775235,"score_gpt":0.2368406607712657,"score_spread":0.2257442525835133,"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."}}