{"id":"W4400904995","doi":"10.1039/d4ey00104d","title":"Revolutionizing ORR catalyst design through computational methodologies and materials informatics","year":2024,"lang":"en","type":"article","venue":"EES Catalysis","topic":"Electrocatalysts for Energy Conversion","field":"Energy","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"Natural Sciences and Engineering Research Council of Canada; Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Density functional theory; Oxygen reduction reaction; Catalysis; Computer science; Informatics; Reduction (mathematics); Artificial intelligence; Chemistry; Electrode; Engineering; Computational chemistry; Electrochemistry; Mathematics; Organic chemistry; Electrical engineering","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":[0.0008631682,0.0007450439,0.0008702322,0.0007426586,0.0002603326,0.001456713,0.001203892,0.0006681239,0.002272956],"category_scores_gemma":[0.001345129,0.0002701519,0.0005457745,0.0006319992,0.0006466269,0.001505193,0.0008599091,0.001616821,0.0007312507],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005035789,"about_ca_system_score_gemma":0.0009850458,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007039761,"about_ca_topic_score_gemma":0.001252441,"domain_scores_codex":[0.9997213,0.00008893688,0.00001475761,0.00003722825,0.0001158868,0.00002181846],"domain_scores_gemma":[0.9997057,0.0001590438,0.00002329577,0.0000522743,0.00004774701,0.00001193796],"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":[0.0001129154,0.0002911229,0.001277772,0.001646149,0.0001750478,0.0001331713,0.00007373495,0.4031628,0.03106939,0.3506919,0.004577456,0.2067886],"study_design_scores_gemma":[0.00003597265,0.00008531597,0.0001463937,0.00007287342,0.00002750221,0.00003653325,0.00004118888,0.8962893,0.009518111,0.07868883,0.01503863,0.00001923798],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.04554278,0.00681478,0.9235966,0.002097892,0.0002510244,0.0001438172,0.0006004523,0.001359619,0.01959288],"genre_scores_gemma":[0.4419217,0.01231107,0.5403997,0.0005643339,0.0001648293,0.0003547092,0.001243754,0.0003453414,0.002694658],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.002272956,"threshold_uncertainty_score":0.007603824,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04313653699287787,"score_gpt":0.2854438916867414,"score_spread":0.2423073546938635,"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."}}