{"id":"W4405561159","doi":"10.26434/chemrxiv-2024-shw8x","title":"Employing the active learning strategy to construct full-dimensional intermolecular potential energy surfaces within spectroscopic accuracy","year":2024,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"","keywords":"Artificial neural network; Sampling (signal processing); Dimension (graph theory); Range (aeronautics); Mean squared error; Test set; Algorithm; Computer science; Energy (signal processing); Radial basis function; Mathematics; Mathematical optimization; Artificial intelligence; Statistics","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":[0.001224244,0.0007379994,0.0007212459,0.0005553918,0.00038177,0.0008341061,0.00191094,0.001150372,0.00188856],"category_scores_gemma":[0.002401619,0.0004558494,0.000812415,0.0005351742,0.000790726,0.001982305,0.001235278,0.001522489,0.0004932013],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005022357,"about_ca_system_score_gemma":0.0006981126,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00137148,"about_ca_topic_score_gemma":0.001567285,"domain_scores_codex":[0.9996825,0.00007813874,0.00001706529,0.00006334485,0.0001334985,0.00002548333],"domain_scores_gemma":[0.9993799,0.0003113193,0.00004369315,0.0001400532,0.0001032903,0.00002176098],"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":[0.00006485453,0.000072519,0.0006338845,0.0002001505,0.00005291208,0.00008624881,0.0001080234,0.8732378,0.01385828,0.04183004,0.0007292438,0.06912601],"study_design_scores_gemma":[0.000002344334,0.000008499533,0.00002540916,0.000002647834,0.000001599081,0.000005650787,0.000004257553,0.9950358,0.001288844,0.003261052,0.0003606551,0.000003398505],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01730103,0.0001181452,0.979886,0.00006409477,0.00002062213,0.00003155781,0.00004413053,0.0003302047,0.002204246],"genre_scores_gemma":[0.4189256,0.0002347102,0.5774649,0.0001448488,0.00002947236,0.0003471609,0.0003517348,0.0002546543,0.002246952],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00191094,"threshold_uncertainty_score":0.006474555,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01317450374547896,"score_gpt":0.2809637992815167,"score_spread":0.2677892955360377,"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."}}