用离散几何表示学习法,高效建模RNA结构与功能
RiboSphere: Learning Unified and Efficient Representations of RNA Structures
- 结合向量量化与流匹配,将RNA几何特征离散化为有限代码
- 结构重建误差仅1.25Å,TM得分0.84,可迁移至逆折叠等任务
- 适合做RNA结构预测、配体结合分析的科研人员使用
准确建模RNA结构仍具挑战,因其骨架高度灵活,非经典相互作用普遍,且实验测定的3D结构相对稀缺。我们提出RiboSphere框架,通过结合向量量化与流匹配,学习RNA的离散几何表示。设计灵感来自RNA结构的模块化组织:复杂折叠由重复出现的结构基序构成。RiboSphere采用基于均值中心坐标和随机旋转增强的几何变换器编码器,生成几何感知特征,并通过有限标量量化(FSQ)离散化为有限词汇表的潜在代码。在这些离散代码条件下,流匹配解码器重建原子坐标,实现高保真结构生成。我们发现学习到的代码索引在特定RNA基序中富集,表明模型捕捉了基序级组合结构,而非单纯压缩瓶颈。在多个基准测试中,RiboSphere在结构重建上表现优异(RMSD 1.25 Å,TM-score 0.84),其预训练离散表示能有效迁移至逆折叠与RNA-配体结合预测,在数据稀缺场景下仍具鲁棒泛化能力。代码已开源:https://github.com/Zhangz312/RiboSphere。
原文摘要 · Abstract (English)
Accurate RNA structure modeling remains difficult because RNA backbones are highly flexible, non-canonical interactions are prevalent, and experimentally determined 3D structures are comparatively scarce. We introduce RiboSphere, a framework that learns discrete geometric representations of RNA by combining vector quantization with flow matching. Our design is motivated by the modular organization of RNA architecture: complex folds are composed from recurring structural motifs. RiboSphere uses a geometric transformer encoder trained using mean-centered coordinates and random rotation augmentation to produce geometry-aware features, which are discretized with finite scalar quantization (FSQ) into a finite vocabulary of latent codes. Conditioned on these discrete codes, a flow-matching decoder reconstructs atomic coordinates, enabling high-fidelity structure generation. We find that the learned code indices are enriched for specific RNA motifs, suggesting that the model captures motif-level compositional structure rather than acting as a purely compressive bottleneck. Across benchmarks, RiboSphere achieves strong performance in structure reconstruction (RMSD 1.25,Å, TM-score 0.84), and its pretrained discrete representations transfer effectively to inverse folding and RNA--ligand binding prediction, with robust generalization in data-scarce regimes. Code is available at https://github.com/Zhangz312/RiboSphere.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。