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Recently, machine learning (ML) has shown promise in accelerating this process, but its capability and examples of discovery of truly novel catalysts have remained limited. In this study, we describe an ML approach that goes beyond the traditional element pool, incorporating elements that have not been previously studied, to develop highly efficient catalysts for ethanol synthesis via CO2 hydrogenation. Starting with an initial data set of 58 catalysts (274 data points obtained at reaction temperatures ranging from 240\u2013400 \u00b0C), we conducted 24 iterations of a closed-loop discovery system (ML predictions + experimental validation), testing a total of 555 catalysts (2477 data points), and building a large experimental data set. More than 50 catalysts with superior activity were discovered through this data-driven approach. The multielemental Pd(0.8)\u2013Au(0.3)\/K(2.5)\u2013Sr(1)\u2013Fe(20)\u2013Zn(4)\u2013Cd(2)\u2013Yb(1)\u2013Re(1)\/CeO2(25%)-ZrO2 catalyst, where the numbers in parentheses represent weight percent (wt %), was identified as the most effective catalyst for ethanol synthesis (ethanol space\u2013time yield: 8.2 mmol gcat\u20131 h\u20131 with a CO2 conversion of 57.6% and an ethanol selectivity of 23.2% under reaction conditions of 360 \u00b0C, 4 MPa, 12 L gcat\u20131 h\u20131, H2\/CO2 = 3\/1). Comprehensive characterizations, including in situ\/operando techniques such as X-ray absorption spectroscopy (XAS), ambient-pressure X-ray photoelectron spectroscopy (AP-XPS), and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), enable us to highlight the critical roles of each constituting element in improving ethanol synthesis efficiency.<\/jats:p>","DOI":"10.1021\/jacs.6c06886","type":"journal-article","created":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T08:51:13Z","timestamp":1784019073000},"page":"31154-31170","source":"Crossref","is-referenced-by-count":0,"title":["Machine Learning-Assisted\nDevelopment of High-Performance\nEthanol Synthesis Catalysts via CO2 Hydrogenation"],"prefix":"10.1021","volume":"148","author":[{"given":"Pengfei","family":"Du","sequence":"first","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdellah","family":"Ait El Fakir","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8339-0301","authenticated-orcid":true,"given":"Shinya","family":"Mine","sequence":"additional","affiliation":[{"name":"National Institute of Advanced Industrial Science and Technology (AIST) , , 4-2-1 Nigatake, Miyagino-ku , , ,","place":["Sendai, Miyagi, Japan, 983-8551"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bin","family":"Yang","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongli","family":"Pan","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chenxi","family":"He","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6656-6539","authenticated-orcid":true,"given":"Nazmul Hasan MD","family":"Dostagir","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuriko","family":"Ando","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jo\u0308rg W. A.","family":"Fischer","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8118-407X","authenticated-orcid":true,"given":"Akihiko","family":"Anzai","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4810-092X","authenticated-orcid":true,"given":"Giles","family":"Allison","sequence":"additional","affiliation":[{"name":"AISIN Corporation , , , ,","place":["Kariya, Aichi, Japan, 448-8650"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ryo","family":"Toyoshima","sequence":"additional","affiliation":[{"name":"The University of Tokyo , , 7-3-1 Bunkyo , ,","place":["Tokyo, Japan, 113-8656"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3877-5891","authenticated-orcid":true,"given":"Hiroshi","family":"Kondoh","sequence":"additional","affiliation":[{"name":"Keio University , , 3-14-1 Hiyoshi, Kohoku-ku , ,","place":["Yokohama, Japan, 223-8522"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4287-8941","authenticated-orcid":true,"given":"Wei","family":"Zhou","sequence":"additional","affiliation":[{"name":"ETH Zurich , , ,","place":["Zurich CH, Switzerland, 8093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9660-3890","authenticated-orcid":true,"given":"Christophe","family":"Cope\u0301ret","sequence":"additional","affiliation":[{"name":"ETH Zurich , , ,","place":["Zurich CH, Switzerland, 8093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ichigaku","family":"Takigawa","sequence":"additional","affiliation":[{"name":"The University of Tokyo , , 5-1-5 Kashiwanoha , , ,","place":["Kashiwa-shi, Chiba, Japan, 277-8561"]},{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]},{"name":"RIKEN Center for Advanced Intelligence Project , 1-4-1 Nihonbashi, Chuo-ku , ,","place":["Tokyo, Japan, 103-0027"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0501-0294","authenticated-orcid":true,"given":"Ken-ichi","family":"Shimizu","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6062-5622","authenticated-orcid":true,"given":"Takashi","family":"Toyao","sequence":"additional","affiliation":[{"name":"Hokkaido University , , N-21, W-10 , ,","place":["Sapporo, Japan, 001-0021"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,14]]},"reference":[{"key":"2026073021263574500_cit1","doi-asserted-by":"publisher","first-page":"123550","DOI":"10.1016\/j.apcatb.2023.123550","article-title":"A Review\nof Mechanistic Insights into CO2 Reduction to Higher Alcohols\nfor Rational Catalyst Design","volume":"343","author":"Sheng","year":"2024","journal-title":"Appl. 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