{"id":"W4365794321","doi":"10.1039/d3ta01361h","title":"Basal plane activation of two-dimensional transition metal dichalcogenides<i>via</i>alloying for the hydrogen evolution reaction: first-principles calculations and machine learning prediction","year":2023,"lang":"en","type":"article","venue":"Journal of Materials Chemistry A","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Compute Canada; Natural Sciences and Engineering Research Council of Canada; McGill University","keywords":"Basal plane; Transition metal; Hydrogen; Metal; Materials science; Plane (geometry); Chemistry; Chemical physics; Nanotechnology; Crystallography; Metallurgy; Catalysis; Geometry; Mathematics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00278499,0.0001716732,0.0003214576,0.00008834778,0.0004610802,0.00007690235,0.0001950333,0.00009610338,0.0002039211],"category_scores_gemma":[0.0005560695,0.00013158,0.00008997188,0.000193889,0.0001327608,0.0004219734,0.00006467437,0.0001446204,0.000005006724],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008589583,"about_ca_system_score_gemma":0.00007160823,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001276223,"about_ca_topic_score_gemma":0.000004316328,"domain_scores_codex":[0.9980759,0.0001576097,0.0008006467,0.0002314216,0.0005094336,0.0002249846],"domain_scores_gemma":[0.9981281,0.0004654796,0.0009503944,0.0001511175,0.0002346139,0.00007029356],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000212267,0.00002018988,0.0001072683,0.0001310441,0.00002315854,0.000001840361,0.0001527013,0.2760109,0.7232878,0.00001309005,0.00001983568,0.00001987393],"study_design_scores_gemma":[0.0006992092,0.00009154272,0.001894088,0.0001282319,0.0001066206,0.0001878688,0.00006032935,0.08163209,0.9146265,0.0003288594,0.0001356343,0.000109029],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9914402,0.00006254199,0.006949293,0.000646062,0.0004764363,0.0002101006,0.000145937,0.00005856961,0.00001090055],"genre_scores_gemma":[0.9978571,0.00001978121,0.001396816,0.00001569126,0.0005166761,0.00002302467,0.00009803001,0.00002074726,0.00005216882],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1943789,"threshold_uncertainty_score":0.5365676,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02394900784576593,"score_gpt":0.254210679083246,"score_spread":0.2302616712374801,"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."}}