arXiv:2506.19862q-bio.BMcs.AI2025-06被引 7

DualEquiNet通过双空间协同建模,提升大生物分子结构预测精度。

DualEquiNet: A Dual-Space Hierarchical Equivariant Network for Large Biomolecules

  • 在欧氏与球谐空间双通道建模,融合局部几何与全局对称特征
  • 跨空间交互池化实现残基级到域级的层次化特征聚合
  • 在RNA与蛋白多任务中达顶尖性能,适用于复杂生物系统建模

具有E(3)对称性保持能力的几何图神经网络在小分子建模中表现优异,但在处理如RNA和蛋白质等大生物分子时面临可扩展性与表达力挑战。这类系统需同时捕捉原子级精细相互作用、远距离空间依赖及生物相关的层级结构(如原子构成残基,残基形成高级域)。现有几何GNN通常仅在欧氏或球谐空间运行,难以兼顾细粒度原子细节与长程对称感知依赖。本文提出DualEquiNet——一种双空间层次化等变网络,在欧氏与球谐空间构建互补表示,以捕获局部几何与全局对称特征。该模型采用双向跨空间消息传递与新颖的跨空间交互池化机制,将原子特征分层聚合为残基等生物有意义单元,实现高效且高表达力的大生物分子多尺度建模。DualEquiNet在多个现有RNA性质预测与蛋白建模基准上达到当前最优表现,并在两个新提出的三维结构基准上超越先前方法,证明其在多种大生物分子建模任务中的广泛有效性。

原文摘要 · Abstract (English)

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and proteins. These systems require models that can simultaneously capture fine-grained atomic interactions, long-range dependencies across spatially distant components, and biologically relevant hierarchical structure, such as atoms forming residues, which in turn form higher-order domains. Existing geometric GNNs, which typically operate exclusively in either Euclidean or Spherical Harmonics space, are limited in their ability to capture both the fine-scale atomic details and the long-range, symmetry-aware dependencies required for modeling the multi-scale structure of large biomolecules. We introduce DualEquiNet, a Dual-Space Hierarchical Equivariant Network that constructs complementary representations in both Euclidean and Spherical Harmonics spaces to capture local geometry and global symmetry-aware features. DualEquiNet employs bidirectional cross-space message passing and a novel Cross-Space Interaction Pooling mechanism to hierarchically aggregate atomic features into biologically meaningful units, such as residues, enabling efficient and expressive multi-scale modeling for large biomolecular systems. DualEquiNet achieves state-of-the-art performance on multiple existing benchmarks for RNA property prediction and protein modeling, and outperforms prior methods on two newly introduced 3D structural benchmarks demonstrating its broad effectiveness across a range of large biomolecule modeling tasks.

几何神经网络生物分子建模等变网络多尺度建模

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