{"id":"W6922194763","doi":"10.1021/acs.jctc.1c00379.s001","title":"Variable-Metric\\nLocalization of Occupied and Virtual\\nOrbitals","year":2021,"lang":"en","type":"article","venue":"Figshare","topic":"Medical History and Research","field":"Arts and Humanities","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Atomic orbital; Simplicity; Key (lock); Orthogonal basis; Variety (cybernetics); Wannier function; Set (abstract data type); Molecular orbital","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":[0.0006922049,0.0005507788,0.0005074191,0.0004499481,0.0005015492,0.0009981761,0.001370914,0.0005590871,0.005768672],"category_scores_gemma":[0.001879359,0.0002315769,0.0003707895,0.0004870545,0.0007864952,0.00147906,0.001519518,0.0009813186,0.000827973],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006539218,"about_ca_system_score_gemma":0.001242196,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001589003,"about_ca_topic_score_gemma":0.001719484,"domain_scores_codex":[0.9997109,0.00007897268,0.00001545238,0.00004056831,0.0001127019,0.00004133469],"domain_scores_gemma":[0.999551,0.000145373,0.00004988347,0.0001224638,0.00009206449,0.00003910335],"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":[0.0002353232,0.0001356407,0.001281869,0.0006505107,0.00005116784,0.0002226515,0.0003664768,0.3765874,0.04796793,0.4257629,0.003463782,0.1432745],"study_design_scores_gemma":[0.00002361336,0.00008153165,0.0002498333,0.00003491646,0.000008760882,0.00007079197,0.00008735666,0.9500337,0.01747191,0.02522601,0.00668411,0.00002744281],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.08424923,0.0004365859,0.8990931,0.0002418391,0.00008839533,0.00007968568,0.0001193936,0.0006500888,0.01504163],"genre_scores_gemma":[0.7159401,0.0004577759,0.2763066,0.0001364708,0.00001618564,0.0002199877,0.0003284526,0.0003817993,0.006212534],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005768672,"threshold_uncertainty_score":0.0192982,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07237420971578222,"score_gpt":0.2628781789351826,"score_spread":0.1905039692194003,"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."}}