EC-Conf: A ultra-fast diffusion model for molecular conformation generation with equivariant consistency.

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. Here, 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 pe

SUBMITTER: Fan Z 

PROVIDER: S-EPMC11373173 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature