4 papers
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…
AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction
Nayoung Kim, Honghui Kim, Sihyun Yu +3
Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond le…
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…
On scalable and efficient training of diffusion samplers
Minkyu Kim, Kiyoung Seong, Dongyeop Woo +2
We address the challenge of training diffusion models to sample from unnormalized energy distributions in the absence of data, the so-called diffusion samplers. Although these appr…