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Here, we rationally functionalized a series of flexible metal\u2010organic frameworks, TYUT\u201018\u2010X (X = \u2013H, \u2013OH, \u2013NH\n                    <jats:sub>2<\/jats:sub>\n                    , \u2013NO\n                    <jats:sub>2<\/jats:sub>\n                    , \u2013CH\n                    <jats:sub>3<\/jats:sub>\n                    , and \u2013CF\n                    <jats:sub>3<\/jats:sub>\n                    ), establishing an efficient platform for dynamic molecular sieving. Combining multiscale simulations with machine\u2010learning interpretability analysis, we unveil an anisotropic \u201cPoisson\u2010like\u201d framework deformation during guest diffusion. This synchronized expansion\u2010contraction along distinct crystallographic axes functions as a dynamic molecular gate, dramatically amplifying kinetic selectivity. Specifically, ligand functionalization effectively tailors diffusion barriers: in TYUT\u201018\u2010CF\n                    <jats:sub>3<\/jats:sub>\n                    , the barrier reaches 176.43\u00a0kJ mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    for C\n                    <jats:sub>2<\/jats:sub>\n                    H\n                    <jats:sub>6<\/jats:sub>\n                    versus 110.81\u00a0kJ mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    for C\n                    <jats:sub>2<\/jats:sub>\n                    H\n                    <jats:sub>2<\/jats:sub>\n                    , yielding an exceptional theoretical barrier\u2010based selectivity of 3.18 \u00d7 10\n                    <jats:sup>11<\/jats:sup>\n                    and a dynamic diffusivity ratio (\n                    <jats:italic>D<\/jats:italic>\n                    <jats:sub>C2H2<\/jats:sub>\n                    \/\n                    <jats:sub>DC2H6<\/jats:sub>\n                    ) of 3.8 \u00d7 10\n                    <jats:sup>2<\/jats:sup>\n                    from finite\u2010temperature MD. Furthermore, SHAP analysis identifies the localized pore aperture and functional moiety as the governing descriptors dictating this dynamic sieving effect. This work highlights high\u2010performance candidates for C\n                    <jats:sub>2<\/jats:sub>\n                    H\n                    <jats:sub>n<\/jats:sub>\n                    \/CO\n                    <jats:sub>2<\/jats:sub>\n                    separations and introduces a general paradigm for programming guest\u2010responsive structural dynamics in flexible porous materials.\n                  <\/jats:p>","DOI":"10.1002\/smll.76254","type":"journal-article","created":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T10:01:40Z","timestamp":1791885700000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Elucidating Poisson\u2010Like Anisotropic Deformation in Flexible MOFs for Precision C\n                    <sub>2<\/sub>\n                    Hydrocarbon\/CO\n                    <sub>2<\/sub>\n                    Sieving via Multiscale Simulations and Interpretable Machine Learning"],"prefix":"10.1002","author":[{"given":"Sen","family":"Liu","sequence":"first","affiliation":[{"name":"College of Science China University of Petroleum (East China)  Qingdao People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0010-9626","authenticated-orcid":false,"given":"Maohuai","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Science China University of Petroleum (East China)  Qingdao People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yang","family":"Shao","sequence":"additional","affiliation":[{"name":"Inspur Group Co., Ltd.  Jinan Shandong People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuxian","family":"Wei","sequence":"additional","affiliation":[{"name":"College of Science China University of Petroleum (East China)  Qingdao People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Baojun","family":"Wei","sequence":"additional","affiliation":[{"name":"College of Science China University of Petroleum (East China)  Qingdao People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7553-7131","authenticated-orcid":false,"given":"Xiaoqing","family":"Lu","sequence":"additional","affiliation":[{"name":"Shandong Key Laboratory of Intelligent Energy Materials School of Materials Science and Engineering China University of Petroleum (East China)  Qingdao People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,13]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c05068"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202308438"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202008696"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010021\u201026473\u20108"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b03850"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c05650"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563\u2010018\u20100206\u20102"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aat0586"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202218027"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201808716"},{"key":"e_1_2_9_12_1","doi-asserted-by":"crossref","unstructured":"Y.Liu C.Wang Q.Yang Q.Ren andZ.Bao \u201cSeparation of Xylene Isomers Using Metal\u2010Organic Frameworks: Addressing Challenges in the Petrochemical Industry \u201dCoordination Chemistry Reviews523(2025):216229.","DOI":"10.1016\/j.ccr.2024.216229"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2024.10.006"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/b802426j"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202106263"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202117807"},{"key":"e_1_2_9_17_1","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1016\/j.chempr.2020.12.025","article-title":"Tuning the Gating Energy Barrier of Metal\u2010Organic Framework for Molecular Sieving","volume":"7","author":"Zhang X.\u2010W.","year":"2021","journal-title":"Chem"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563\u2010019\u20100427\u2010z"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c08726"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524\u2010025\u201001617\u20102"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202418853"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.47.558"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00291"},{"key":"e_1_2_9_26_1","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1007\/978-981-19-3092-8_15","volume-title":"Forcefields for Atomistic\u2010Scale Simulations: Materials and Applications","author":"Shankar U.","year":"2022"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2011.08.020"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1107\/S1600576721002910"},{"key":"e_1_2_9_29_1","unstructured":"A. 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