{"id":"W4403134989","doi":"10.1063/5.0219010","title":"PyCI: A Python-scriptable library for arbitrary determinant CI","year":2024,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa; McMaster University; Queen's University","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Oak Ridge Associated Universities","keywords":"Python (programming language); Computer science; Documentation; Computation; Software; Programming language; Nonlinear system; Scope (computer science); Computational science; Software engineering; Theoretical computer science; Physics; Quantum mechanics","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":[0.001408699,0.001639157,0.001658876,0.001100689,0.00116715,0.002206354,0.005126559,0.001147262,0.09238247],"category_scores_gemma":[0.004890067,0.001103929,0.001651215,0.001326835,0.000989749,0.002759805,0.003557886,0.004533617,0.05357331],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009833205,"about_ca_system_score_gemma":0.002757718,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002467956,"about_ca_topic_score_gemma":0.003048817,"domain_scores_codex":[0.998942,0.0001688991,0.00007547574,0.0001841925,0.0004363227,0.0001931547],"domain_scores_gemma":[0.9986009,0.000437759,0.00009628384,0.0003042412,0.0003482923,0.0002125277],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005269668,0.000258949,0.002312264,0.002315081,0.0002578745,0.0006687305,0.000415432,0.02474371,0.01544006,0.0837778,0.7281148,0.1411684],"study_design_scores_gemma":[0.0003496105,0.0001242969,0.001712675,0.0002596513,0.00006107392,0.0007358989,0.00009881966,0.2261481,0.03366015,0.09888744,0.6376227,0.0003397303],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"software","genre_scores_codex":[0.005267842,0.0005308343,0.5524902,0.0004934972,0.0005034228,0.0003214558,0.02216119,0.384576,0.03365556],"genre_scores_gemma":[0.09707209,0.001443203,0.525251,0.002121851,0.0003569455,0.001965113,0.06109371,0.2704496,0.04024648],"genre_candidate":"software","genre_consensus":null,"teacher_disagreement_score":0.09238247,"threshold_uncertainty_score":0.3090501,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0122569292134028,"score_gpt":0.2548717933779896,"score_spread":0.2426148641645868,"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."}}