{"id":"W4246616873","doi":"10.26434/chemrxiv.14566656","title":"A Study of Two-Dimensional Single Atom-Supported MXenes as Hydrogen Evolution Reaction Catalysts Using DFT and Machine Learning","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"MXene and MAX Phase Materials","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta","keywords":"MXenes; Catalysis; Gibbs free energy; Hydrogen; Hydrogen atom; Chemistry; Density functional theory; Atom (system on chip); Thermal stability; Physical chemistry; Materials science; Nanotechnology; Computational chemistry; Physics; Thermodynamics; Organic chemistry","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":[0.000146197,0.0002035925,0.0003196778,0.0001905454,0.0002062474,0.0002855653,0.0003884233,0.0004394544,0.0009599928],"category_scores_gemma":[0.0002897194,0.0001362871,0.0002450324,0.0001961322,0.0001807835,0.0004049217,0.0002180883,0.0003810321,0.0001062053],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002372957,"about_ca_system_score_gemma":0.0001525651,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000999067,"about_ca_topic_score_gemma":0.001029383,"domain_scores_codex":[0.9999326,0.00001311216,0.000003369373,0.000009840859,0.00003109652,0.000009914117],"domain_scores_gemma":[0.999923,0.00004736192,0.000007116755,0.000007618878,0.00001060385,0.000004248175],"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":[0.0004305242,0.0004230179,0.006474649,0.002151401,0.000166313,0.001273057,0.0003352796,0.5594031,0.2961406,0.06479535,0.001831229,0.0665755],"study_design_scores_gemma":[0.00001976272,0.0001749582,0.00153107,0.00001636895,0.00001474875,0.00004241442,0.00005055296,0.9680375,0.0274317,0.001515367,0.001154798,0.00001086909],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.985232,0.001407308,0.007544491,0.0002495385,0.00002814151,0.00002255169,0.0001458894,0.00004650383,0.005323462],"genre_scores_gemma":[0.9958233,0.0005104858,0.002960339,0.00001956551,0.000006504441,0.00002285603,0.000104988,0.000005318595,0.0005466145],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.000999067,"threshold_uncertainty_score":0.003211498,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05259884784713871,"score_gpt":0.299333181197434,"score_spread":0.2467343333502953,"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."}}