{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009006559,0.00005110459,0.0001271291,0.0001238643,0.00004225941,0.00001483639,0.0001629499,0.00001819682,0.000002517213],"category_scores_gemma":[0.00005997232,0.00004640064,0.00004466175,0.0002128183,0.00002599153,0.000105866,0.0001091884,0.0001840364,8.415311e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002205364,"about_ca_system_score_gemma":0.0000266629,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":8.727905e-7,"about_ca_topic_score_gemma":1.881686e-8,"domain_scores_codex":[0.9991028,0.0002321322,0.0003086394,0.00008321837,0.0002008998,0.00007236807],"domain_scores_gemma":[0.9992276,0.0003768479,0.0002665257,0.00004861613,0.00005390955,0.00002644837],"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":[0.00009118616,0.00008062215,0.00004947217,0.00001195613,0.000007690704,0.00000791911,0.0009196318,0.8833244,0.01256665,0.0291085,0.000006184103,0.07382582],"study_design_scores_gemma":[0.000277786,0.000119053,0.0003242512,0.00001281141,0.000002752055,0.00004823188,0.00003663244,0.8165044,0.002500668,0.1801142,0.00001811542,0.00004105356],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5198028,0.0001150889,0.4798946,0.00009100747,0.00006342224,0.00001716902,2.900594e-7,0.000004166297,0.00001149359],"genre_scores_gemma":[0.9912351,0.000001923098,0.008681798,0.00004654875,0.00003009652,4.513284e-7,7.290526e-7,0.000002490079,8.242586e-7],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4714324,"threshold_uncertainty_score":0.1892163,"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."}}