On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space
CoRR(2023)
摘要
Diffusion-based generative models in SE(3)-invariant space have demonstrated
promising performance in molecular conformation generation, but typically
require solving stochastic differential equations (SDEs) with thousands of
update steps. Till now, it remains unclear how to effectively accelerate this
procedure explicitly in SE(3)-invariant space, which greatly hinders its wide
application in the real world. In this paper, we systematically study the
diffusion mechanism in SE(3)-invariant space via the lens of approximate errors
induced by existing methods. Thereby, we develop more precise approximate in
SE(3) in the context of projected differential equations. Theoretical analysis
is further provided as well as empirical proof relating hyper-parameters with
such errors. Altogether, we propose a novel acceleration scheme for generating
molecular conformations in SE(3)-invariant space. Experimentally, our scheme
can generate high-quality conformations with 50x–100x speedup compared to
existing methods.
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关键词
molecular conformation generation,diffusion-based
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