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La-Ribo:基于几何-潜在流匹配的RNA协同设计

La-Ribo: RNA Co-Design via Geometry-Latent Flow Matching

Runze Ma, Will Hua, Shuangjia Zheng

arXiv 2610.12236首次发表:更新:

发表机构

Shanghai Jiao Tong University(上海交通大学)

机构由 AI 辅助整理,请以论文原文为准。

AI 中文总结

本研究提出基于几何-潜在流匹配的RNA协同生成框架La-Ribo,构建含168561个RNA结构的质控语料库,其在可设计性等指标上优于基线,还可支持骨架条件下的逆折叠。

AI 中文摘要

RNA功能源于核苷酸序列与三维结构的耦合,这推动了二者的协同设计。在有限结构监督下,协调全局折叠与核苷酸级细节仍具挑战性。我们提出La-Ribo,一种基于几何-潜在流匹配的RNA序列-结构协同生成框架。La-Ribo保留稀疏的磷酸-糖-碱基骨架,在残基级潜在变量中编码核苷酸身份与局部构象;共享流网络联合生成二者,再经RNA专用解码器重构所有重原子。为扩充监督信号,我们构建了含168561个RNA结构的质控语料库,整合实验数据与3种折叠模型的预测结果,其中包含本研究生成的10631个多序列比对(MSA)支持的结构。在不同采样预算及2种重折叠模型下,La-Ribo在可设计性与协同设计性上均优于所评估的基线模型,且该先验无需额外训练即可支持骨架条件下的逆折叠任务。

英文摘要

RNA function arises from the coupling of nucleotide sequence and three-dimensional structure, motivating their joint design. Coordinating global folding with nucleotide-level detail remains challenging under limited structural supervision. We introduce La-Ribo, a generative framework for RNA sequence-structure co-design via geometry-latent flow matching. La-Ribo retains a sparse phosphate-sugar--base scaffold and encodes nucleotide identity and local conformation in residue-wise latents. A shared flow network generates both jointly, and an RNA-specific decoder then reconstructs all heavy atoms. To expand supervision, we construct a quality-controlled corpus of 168,561 RNA structures, integrating experimental data with predictions from three folding models, including 10,631 MSA-supported structures generated in this work. La-Ribo improves designability and codesignability over the evaluated baselines across sampling budgets and two refolding models, and the same prior supports scaffold-conditioned inverse folding without additional training.

论文原文

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