cs.AI updates on arXiv.org 10月20日 12:10
约束扩散模型在蛋白质设计中的应用
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本文提出了一种约束扩散框架,用于结构引导的蛋白质设计,通过将近端可行性更新与ADMM分解集成到生成过程中,确保严格遵循功能要求,同时保持精确的立体化学和几何可行性。该方法在蛋白质设计任务中取得了最先进的成果。

arXiv:2510.14989v1 Announce Type: cross Abstract: Diffusion models offer a powerful means of capturing the manifold of realistic protein structures, enabling rapid design for protein engineering tasks. However, existing approaches observe critical failure modes when precise constraints are necessary for functional design. To this end, we present a constrained diffusion framework for structure-guided protein design, ensuring strict adherence to functional requirements while maintaining precise stereochemical and geometric feasibility. The approach integrates proximal feasibility updates with ADMM decomposition into the generative process, scaling effectively to the complex constraint sets of this domain. We evaluate on challenging protein design tasks, including motif scaffolding and vacancy-constrained pocket design, while introducing a novel curated benchmark dataset for motif scaffolding in the PDZ domain. Our approach achieves state-of-the-art, providing perfect satisfaction of bonding and geometric constraints with no degradation in structural diversity.

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蛋白质设计 约束扩散模型 ADMM分解
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