{"id":"W3009611342","doi":"10.1088/2632-2153/ab7d30","title":"Machine learning for the solution of the Schrödinger equation","year":2020,"lang":"en","type":"article","venue":"Machine Learning Science and Technology","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":90,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institut National de la Recherche Scientifique","funders":"","keywords":"Schrödinger equation; Construct (python library); Headway; Density functional theory; Structural equation modeling; Chemical equation; Computer science; Applied mathematics; Mathematics; Statistical physics; Physics; Quantum mechanics; Chemistry; Machine learning; Simulation; Physical 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":[0.002567917,0.0005542371,0.0007995706,0.0008804296,0.0006709031,0.001236613,0.001142173,0.001412394,0.005278692],"category_scores_gemma":[0.01002923,0.000279183,0.0008227178,0.0007318206,0.001916575,0.002236043,0.001591226,0.002452159,0.001018507],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001421825,"about_ca_system_score_gemma":0.001246518,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002244257,"about_ca_topic_score_gemma":0.001685881,"domain_scores_codex":[0.999015,0.0005262992,0.00004022811,0.00008407383,0.0002662091,0.00006815522],"domain_scores_gemma":[0.9960883,0.003201596,0.0001641539,0.0001662488,0.0003066395,0.00007323983],"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":[0.00001746729,0.00002590546,0.0002555393,0.000157855,0.00001373326,0.00003499945,0.0000598199,0.1218853,0.0004606836,0.8585263,0.002569575,0.01599272],"study_design_scores_gemma":[0.00000557763,0.000008017515,0.00005522223,0.00002445709,0.000001474282,0.000008446044,0.000007128715,0.7746127,0.0001583737,0.2238179,0.001294767,0.000006001664],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.015932,0.003193136,0.9562296,0.004685694,0.0003695974,0.00007533261,0.000109008,0.0002166741,0.01918912],"genre_scores_gemma":[0.5396969,0.004409218,0.4359859,0.001183826,0.0009790524,0.000452502,0.0003429362,0.0002413373,0.01670836],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005278692,"threshold_uncertainty_score":0.01765901,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02032656800096422,"score_gpt":0.2605075991137283,"score_spread":0.2401810311127641,"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."}}