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FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching
Joongwon Lee, Seonghwan Kim, Seokhyun Moon +2
We introduce FragFM, a novel hierarchical framework via fragment-level discrete flow matching for efficient molecular graph generation. FragFM generates molecules at the fragment l…
Riemannian Denoising Model for Molecular Structure Optimization with Chemical Accuracy
Jeheon Woo, Seonghwan Kim, Jun Hyeong Kim +1
We introduce a framework for molecular structure optimization using denoising model on a physics-informed Riemannian manifold (R-DM). Unlike conventional approaches operating in Eu…
Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation
Jun Hyeong Kim, Seonghwan Kim, Seokhyun Moon +3
Transporting between arbitrary distributions is a fundamental goal in generative modeling. Recently proposed diffusion bridge models provide a potential solution, but they rely on…
Transition Path Sampling with Improved Off-Policy Training of Diffusion Path Samplers
Kiyoung Seong, Seonghyun Park, Seonghwan Kim +2
Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamic…