{"id":"W3214912685","doi":"10.1021/acs.jctc.2c00974","title":"Quantum Simulation of Molecules in Solution","year":2022,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Quantum Computing Algorithms and Architecture","field":"Computer Science","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"Xanadu Quantum Technologies (Canada)","funders":"Dipartimenti di Eccellenza","keywords":"Solvation; Quantum; Quantum chemistry; Quantum computer; Statistical physics; Implicit solvation; Molecule; Qubit; Quantum mechanics; Polarizable continuum model; Atomic orbital; ONIOM; Physics; Chemistry; Computational 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":[0.000311589,0.0002314917,0.000692414,0.000291514,0.0006555452,0.0006778009,0.0008037282,0.0008046826,0.002716153],"category_scores_gemma":[0.00111236,0.0002204905,0.0003338168,0.0005065886,0.0009337216,0.0006983165,0.0006286393,0.0006113048,0.0003216956],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008665357,"about_ca_system_score_gemma":0.0008772057,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004534177,"about_ca_topic_score_gemma":0.002247497,"domain_scores_codex":[0.9997668,0.00007966928,0.000007657084,0.00002260913,0.00008619759,0.00003714964],"domain_scores_gemma":[0.9996735,0.0001642587,0.00001655812,0.00005534125,0.00006572206,0.00002466736],"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":[0.00004226238,0.00002876876,0.0003936589,0.00004067427,0.00001731859,0.0000554092,0.00008416925,0.8967637,0.004683968,0.09209605,0.0007182008,0.005075831],"study_design_scores_gemma":[0.00000641744,0.000005036492,0.00003824217,0.000001531462,0.000001118849,0.000003116124,0.000004684289,0.9931611,0.0005390111,0.005632137,0.0006053195,0.000002297874],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4581773,0.0006636715,0.4999971,0.001312349,0.0001905338,0.0001516052,0.0004060993,0.0009695358,0.03813178],"genre_scores_gemma":[0.9185603,0.000298251,0.07569268,0.0001170158,0.00002399285,0.0002280537,0.0002037777,0.0001170973,0.004758812],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004534177,"threshold_uncertainty_score":0.00908643,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01003365445248951,"score_gpt":0.2600356053477899,"score_spread":0.2500019508953004,"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."}}