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However, OEO systems typically break linear scaling relationships due to coupled multi\u2010pathway competitive kinetics, dynamic interfacial restructuring, and cross\u2010scale amplification, rendering reaction networks highly nonlinear and high\u2010dimensional. Traditional approaches, single thermodynamic descriptors, trial\u2010and\u2010error optimization, and ex situ characterization are thus insufficient. This review examines three representative OEO systems, urea oxidation, 5\u2010hydroxymethylfurfural oxidation, and glycerol oxidation, which exhibit distinct mechanistic control requirements, and establishes connections among competing reaction barriers, proton\u2010coupled electron transfer, and ML descriptor construction. We formulate a mechanism\u2010embedded machine learning (ME\u2010ML) perspective by integrating existing advances in mechanism\u2010informed descriptors, physics\u2010constrained modelling, and multi\u2010objective optimization. We further evaluate ML applications under industrially relevant conditions, including catalyst lifetime prediction, techno\u2010economic analysis, and automated closed\u2010loop discovery, and discuss the extension of ME\u2010ML toward dynamic electrochemical interface representation. By reorganizing mechanistic knowledge as an integral component of ML\u2010driven catalyst discovery, ME\u2010ML provides a systematic framework to connect molecular\u2010level understanding with scalable OEO process development.<\/jats:p>","DOI":"10.1002\/smll.75939","type":"journal-article","created":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T17:08:02Z","timestamp":1790528882000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Machine Learning\u2010Driven Rational Design of Organic Electro\u2010Oxidation Catalysts: A Mechanism\u2010Embedded Approach to Selectivity Engineering"],"prefix":"10.1002","author":[{"given":"Haiyi","family":"Jiang","sequence":"first","affiliation":[{"name":"School of Energy and Power Engineering Changsha University of Science &amp; Technology  Changsha Hunan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanjie","family":"Ren","sequence":"additional","affiliation":[{"name":"School of Intelligent Manufacturing and Energy Engineering Zhejiang University of Science &amp; Technology  Hangzhou Zhejiang China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7365-2144","authenticated-orcid":false,"given":"Lang","family":"Gan","sequence":"additional","affiliation":[{"name":"School of Energy and Power Engineering Changsha University of Science &amp; Technology  Changsha Hunan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jingxi","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Energy and Power Engineering Changsha University of Science &amp; Technology  Changsha Hunan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4014-0166","authenticated-orcid":false,"given":"Wei","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Energy and Power Engineering Changsha University of Science &amp; Technology  Changsha Hunan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wei","family":"Qiu","sequence":"additional","affiliation":[{"name":"School of Energy and Power Engineering Changsha University of Science &amp; Technology  Changsha Hunan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3529-9770","authenticated-orcid":false,"given":"Zhaoling","family":"Ma","sequence":"additional","affiliation":[{"name":"Guangxi Key Laboratory of Low Carbon Energy Materials Guangxi Normal University  Guilin Guangxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,27]]},"reference":[{"issue":"7","key":"e_1_2_10_2_1","doi-asserted-by":"crossref","DOI":"10.1002\/advs.202411964","article-title":"Recent Advances and Perspectives on Coupled Water Electrolysis for Energy\u2010Saving Hydrogen Production","volume":"12","author":"Li J.","year":"2025","journal-title":"Advanced Science"},{"issue":"9","key":"e_1_2_10_3_1","doi-asserted-by":"crossref","first-page":"2635","DOI":"10.1360\/SSC-2025-0106","article-title":"A Novel Coupled Electrolysis System For Green Hydrogen Generation And Organic Oxidation Toward Carbon Neutrality","volume":"55","author":"Yan H.","year":"2025","journal-title":"Scientia Sinica Chimica"},{"key":"e_1_2_10_4_1","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1038\/s41570-024-00589-z","article-title":"Electrochemical Hydrogenation And Oxidation Of Organic Species Involving Water","volume":"8","author":"Liu C.","year":"2024","journal-title":"Nature Reviews Chemistry"},{"key":"e_1_2_10_5_1","doi-asserted-by":"crossref","first-page":"3154","DOI":"10.1039\/D1GC00721A","article-title":"Production of HMF, FDCA and Their Derived Products: A Review Of Life Cycle Assessment (LCA) and Techno\u2010Economic Analysis (TEA) Studies","volume":"23","author":"Davidson M. 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