{"id":"W4412799926","doi":"10.1021/acs.jctc.5c00424","title":"Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Agencia Estatal de Investigación; European Regional Development Fund; University of British Columbia; Ministerio de Ciencia, Tecnología e Innovación Productiva; Alliance de recherche numérique du Canada; Gobierno del Principado de Asturias","keywords":"Density functional theory; Atom (system on chip); Computer science; Potential energy; Computational chemistry; Physics; Chemistry; Atomic physics","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":[0.001302547,0.00071901,0.0009188452,0.001000101,0.0007578615,0.0009114033,0.002031306,0.001257878,0.002813017],"category_scores_gemma":[0.00327267,0.0005952388,0.0009256971,0.001015076,0.0006184973,0.001250484,0.0008964151,0.001720026,0.0008615699],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005085354,"about_ca_system_score_gemma":0.001546077,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001504582,"about_ca_topic_score_gemma":0.001783966,"domain_scores_codex":[0.9994778,0.0001704445,0.00002577807,0.00004747982,0.0002462576,0.00003225761],"domain_scores_gemma":[0.9989715,0.0005446508,0.00004587038,0.0002495063,0.000166806,0.00002165274],"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":[0.00002609272,0.00006405506,0.0004959906,0.0002047386,0.00004164733,0.0001120727,0.0000644857,0.9104756,0.00627886,0.04937645,0.001050433,0.03180959],"study_design_scores_gemma":[0.000006132577,0.00001486451,0.0000700668,0.000009280824,0.000003580807,0.00001232964,0.0000101628,0.9878413,0.001660614,0.009491554,0.0008728636,0.000007244614],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.02631026,0.0001730504,0.9697078,0.0001210826,0.00003132182,0.00005748243,0.0002126995,0.000796016,0.002590267],"genre_scores_gemma":[0.2224339,0.0004021277,0.7736882,0.00009809028,0.00002457757,0.0006048749,0.0008432176,0.0005225314,0.001382534],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002813017,"threshold_uncertainty_score":0.009410441,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03045075939806567,"score_gpt":0.2741636620408967,"score_spread":0.243712902642831,"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."}}