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physics.comp-ph2023
Molecular Conformation Generation via Shifting Scores
Zihan Zhou, Ruiying Liu, Chaolong Ying +2
Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecu…
physics.comp-ph2023
On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space
Zihan Zhou, Ruiying Liu, Tianshu Yu
Diffusion-based generative models in SE(3)-invariant space have demonstrated promising performance in molecular conformation generation, but typically require solving stochastic di…