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cond-mat.mtrl-sci2026
AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction
Nayoung Kim, Honghui Kim, Sihyun Yu +3
Metal-organic frameworks (MOFs) are promising materials for applications such as direct air capture, where performance depends on how adsorbates bind within the framework. Accurate…
cond-mat.mtrl-sci2026
CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching
Minkyu Kim, Nayoung Kim, Honghui Kim +1
Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods an…