EC-Conf: An Ultra-fast Diffusion Model for Molecular Conformation Generation with Equivariant Consistency

Zhiguang Fan, Yuedong Yang, Mingyuan Xu, Hongming Chen

Primary Area: applications to physical sciences (physics, chemistry, biology, etc.)

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Keywords: fast diffusion model, equivariant consistency, molecule conformation generation

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TL;DR: In this paper, an equivariant consistency model (EC-Conf) was proposed as a fast diffusion method for low-energy conformation generation.

Abstract: Despite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application. In this paper, an equivariant consistency model (EC-Conf) was proposed as a fast diffusion method for low-energy conformation generation. In EC-Conf, a modified SE (3)-equivariant transformer model was directly used to encode the Cartesian molecular conformations and a highly efficient consistency diffusion process was carried out to generate molecular conformations. It was demonstrated that, with only one sampling step, it can already achieve comparable quality to other diffusion-based models running with thousands denoising steps. Its performance can be further improved with a few more sampling iterations. The performance of EC-Conf is evaluated on both GEOM-QM9 and GEOM-Drugs sets. Our results demonstrate that the efficiency of EC-Conf for learning the distribution of low energy molecular conformation is at least two magnitudes higher than current SOTA diffusion models and could potentially become a useful tool for conformation generation and sampling. In the near future, we will release our code.

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Submission Number: 246