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The workflow enables the rational selection and experimental realization of metal\u2013organic frameworks combining data mining, machine-learning driven adsorption prediction, and structure generation, with experimental synthesis and validation within a closed-loop discovery pipeline. Analysis of existing and newly generated MOFs reveals the structure\u2013property relationships governing low-pressure methane adsorption, identifying an optimal pore size and shape, framework densities, linker functionalities, and framework topologies that maximize dispersive C\u2013H\/\u03c0 and van der Waals interactions. Beyond the specific materials identified herein, the results establish this workflow as a scalable and extensible platform for accelerated MOF discovery, with clear routes toward further optimization and automation while demonstrating practical applicability beyond purely theoretical exploration of hypothetical materials.<\/jats:p>","DOI":"10.1021\/jacs.6c07479","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T13:15:08Z","timestamp":1785849308000},"page":"33284-33294","source":"Crossref","is-referenced-by-count":2,"title":["End-To-End Discovery\nof MOFs for Ambient CH4 Adsorption"],"prefix":"10.1021","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0825-2101","authenticated-orcid":true,"given":"Andrea","family":"Daru\u0300","sequence":"first","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9821-2188","authenticated-orcid":true,"given":"Jianheng","family":"Ling","sequence":"additional","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6501-1136","authenticated-orcid":true,"given":"Xiaoliang","family":"Wang","sequence":"additional","affiliation":[{"name":"Northwestern University , , , ,","place":["Evanston, Illinois, United States, 60208"]},{"name":"Northwestern University , , , ,","place":["Evanston, Illinois, United States, 60208"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Julian S.","family":"Magdalenski","sequence":"additional","affiliation":[{"name":"Northwestern University , , , ,","place":["Evanston, Illinois, United States, 60208"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7688-6571","authenticated-orcid":true,"given":"Haomiao","family":"Xie","sequence":"additional","affiliation":[{"name":"Northwestern University , , , ,","place":["Evanston, Illinois, United States, 60208"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9904-9845","authenticated-orcid":true,"given":"Omar K.","family":"Farha","sequence":"additional","affiliation":[{"name":"Northwestern University , , , ,","place":["Evanston, Illinois, United States, 60208"]},{"name":"Northwestern University , , , ,","place":["Evanston, Illinois, United States, 60208"]},{"name":"Northwestern University , , , ,","place":["Evanston, Illinois, United States, 60208"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4443-165X","authenticated-orcid":true,"given":"Massimiliano","family":"Delferro","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory , , , ,","place":["Lemont, Illinois, United States, 60439"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0730-3018","authenticated-orcid":true,"given":"John S.","family":"Anderson","sequence":"additional","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5227-1396","authenticated-orcid":true,"given":"Laura","family":"Gagliardi","sequence":"additional","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]},{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,28]]},"reference":[{"key":"2026081210063874800_cit1","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202401382","article-title":"Methane Storage\nand Purification of Natural Gas in Metal-Organic Frameworks","volume":"18","author":"Xie","year":"2025","journal-title":"ChemSusChem"},{"key":"2026081210063874800_cit2","doi-asserted-by":"publisher","first-page":"404","DOI":"10.3390\/methane2040027","article-title":"Methane\nRemoval from Air: Challenges and Opportunities","volume":"2","author":"Wang","year":"2023","journal-title":"Methane"},{"key":"2026081210063874800_cit3","doi-asserted-by":"publisher","first-page":"16695","DOI":"10.1021\/acs.energyfuels.5c02736","article-title":"Recent Advances in\nAdsorbents for CH4\/N2 Separation: A Mini-Review","volume":"39","author":"Min","year":"2025","journal-title":"Energy Fuels"},{"key":"2026081210063874800_cit4","unstructured":"Lan, X.; Thoning, K. 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