arXiv:2502.14637cs.LGcs.AI2025-02ICML被引 12

提出新型四元数流模型,高效生成高质量蛋白骨架。

ReQFlow: Rectified Quaternion Flow for Efficient and High-Quality Protein Backbone Generation

  • 用四元数表示三维旋转,通过球面插值构建稳定生成流。
  • 生成300残基骨架时比RFDiffusion快37倍,比Genie2快63倍。
  • 适合需要快速生成高可设计性蛋白骨架的研究场景。

蛋白质骨架生成在从头蛋白质设计中至关重要,对生物与医学应用具有重要意义。尽管扩散和流模型提供了潜在解决方案,但常导致设计性差且计算效率低。本文提出一种新的修正四元数流(ReQFlow)方法,用于快速高效生成高质量蛋白骨架。该方法为蛋白链中每个残基生成局部平移和三维旋转,将旋转表示为单位四元数,并在指数形式下通过球面线性插值(SLERP)构建流。通过四元数流匹配训练,确保数值稳定性,并对模型进行修正以加速推理并提升生成骨架的设计性。实验表明,ReQFlow在骨架生成性能上与现有方法相当,但采样步骤更少、推理时间显著缩短(例如生成300残基骨架时比RFDiffusion快37倍,比Genie2快63倍),验证了其高效性与有效性。代码已公开于https://github.com/AngxiaoYue/ReQFlow。

原文摘要 · Abstract (English)

Protein backbone generation plays a central role in de novo protein design and is significant for many biological and medical applications. Although diffusion and flow-based generative models provide potential solutions to this challenging task, they often generate proteins with undesired designability and suffer computational inefficiency. In this study, we propose a novel rectified quaternion flow (ReQFlow) matching method for fast and high-quality protein backbone generation. In particular, our method generates a local translation and a 3D rotation from random noise for each residue in a protein chain, which represents each 3D rotation as a unit quaternion and constructs its flow by spherical linear interpolation (SLERP) in an exponential format. We train the model by quaternion flow (QFlow) matching with guaranteed numerical stability and rectify the QFlow model to accelerate its inference and improve the designability of generated protein backbones, leading to the proposed ReQFlow model. Experiments show that ReQFlow achieves on-par performance in protein backbone generation while requiring much fewer sampling steps and significantly less inference time (e.g., being 37x faster than RFDiffusion and 63x faster than Genie2 when generating a backbone of length 300), demonstrating its effectiveness and efficiency. The code is available at https://github.com/AngxiaoYue/ReQFlow.

蛋白生成四元数流模型高效生成

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