4 papers
PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?
Dongyeop Woo, Nofit Segal, Nayoung Kim +3
Determining crystal structures from powder X-ray diffraction (PXRD) would enable routine characterization of newly synthesized materials, including those absent from reference data…
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…
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…
Energy-based generator matching: A neural sampler for general state space
Dongyeop Woo, Minsu Kim, Minkyu Kim +2
We propose Energy-based generator matching (EGM), a modality-agnostic approach to train generative models from energy functions in the absence of data. Extending the recently propo…