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

Understand

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.