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Herein, we designed an interpretable machine learning (ML) approach to establish a scaling relation among CO<jats:sub>2<\/jats:sub> reduction reaction (CO<jats:sub>2<\/jats:sub>RR) intermediates adsorbed at the same adsorption site. Local Interpretable Model\u2010Agnostic Explanations (LIME), Accumulated Local Effects (ALE), and Permutation Feature Importance (PFI) are used for the global and local interpretation of the utilized black box models. These methods were successfully applied through an iterative way and validated on CuCoNiZnMg and CuCoNiZnSnbased HEAs data. Finally, we successfully predicted adsorption energies of *H<jats:sub>2<\/jats:sub>CO (MAE: 0.24\u2005eV) and *H<jats:sub>3<\/jats:sub>CO (MAE: 0.23\u2005eV) by using the *HCO training data. Similarly, adsorption energy of *O (MAE: 0.32\u2005eV) is also predicted from *H training data. We believe that our proposed method can shift the paradigm of state\u2010of\u2010the\u2010art ML in catalysis towards better interpretability.<\/jats:p>","DOI":"10.1002\/chem.202302679","type":"journal-article","created":{"date-parts":[[2023,11,15]],"date-time":"2023-11-15T14:25:06Z","timestamp":1700058306000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Unravelling CO<sub>2<\/sub> Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations"],"prefix":"10.1002","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7718-3018","authenticated-orcid":false,"given":"Diptendu","family":"Roy","sequence":"first","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Indore  Indore 453552 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4588-2874","authenticated-orcid":false,"given":"Shyama","family":"Charan Mandal","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Indore  Indore 453552 India"},{"name":"Present address: SUNCAT Center for Interface Science and Catalysis Department of Chemical Engineering Stanford University  443 Via Ortega Stanford CA 94305 USA"},{"name":"SUNCAT Center for Interface Science and Catalysis SLAC National Accelerator Laboratory  2575 Sand Hill Road Menlo Park CA 94025 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5000-4451","authenticated-orcid":false,"given":"Amitabha","family":"Das","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Indore  Indore 453552 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9972-9947","authenticated-orcid":false,"given":"Biswarup","family":"Pathak","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Indore  Indore 453552 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,12,14]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2022.214737"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.2c06924"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b12183"},{"key":"e_1_2_8_4_1","unstructured":"H. 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