{"id":"W4415070424","doi":"10.1016/j.comptc.2025.115541","title":"Systematic evaluation of hardware-efficient ansätze for accurate quantum chemistry calculation in hybrid quantum algorithms","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Quantum Computing Algorithms and Architecture","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary; National Research Council Canada","funders":"Natural Sciences and Engineering Research Council of Canada; National Research Council Canada; Defence Research and Development Canada","keywords":"Qubit; Scalability; Quantum; Coupled cluster; Quantum circuit; Quantum chemistry; Quantum chemical; Quantum algorithm; Ansatz","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":[0.002250625,0.0007201305,0.001123106,0.001078289,0.000988056,0.001180326,0.001840706,0.0008524119,0.004845497],"category_scores_gemma":[0.009642427,0.0004382091,0.0005799682,0.001387498,0.0008058978,0.001444318,0.001230587,0.001214133,0.0007731233],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008860278,"about_ca_system_score_gemma":0.00188397,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002003679,"about_ca_topic_score_gemma":0.004306487,"domain_scores_codex":[0.9985833,0.0006482774,0.0000573862,0.00005762767,0.0005527344,0.0001007529],"domain_scores_gemma":[0.9945024,0.002893137,0.0002109638,0.001128123,0.001139414,0.0001259811],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006040632,0.0004418726,0.004786878,0.001090938,0.0002100476,0.00031336,0.0002465217,0.5919135,0.0120869,0.2802204,0.004486999,0.1035985],"study_design_scores_gemma":[0.00005723142,0.00006028527,0.0004648798,0.00004935619,0.00002595049,0.00002277223,0.00003199153,0.9750419,0.002898355,0.0204317,0.0009010122,0.00001457959],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3811638,0.001809508,0.5787818,0.0006691552,0.0002674774,0.0004329205,0.0008044817,0.002283542,0.03378731],"genre_scores_gemma":[0.75243,0.00048293,0.242893,0.0001768441,0.00005275881,0.000375488,0.000438031,0.000664112,0.00248682],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004845497,"threshold_uncertainty_score":0.01620984,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01074399205538181,"score_gpt":0.2776522496445646,"score_spread":0.2669082575891829,"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."}}