arXiv:2606.19374cs.LGcs.AI2026-06

用氢键能量过滤构建蛋白结构图,提升表示学习效果

Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs

论文配图:Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs
图 1 · 摘自论文原文
  • 基于二级结构和能量筛选的氢键构建图结构
  • 在多个基准上优于现有图模型,提升稳定性和功能表征
  • 结果可解释性强,契合生物结构规律,适合结构生物学研究

图模型广泛应用于蛋白质建模,但多数方法依赖序列邻接或几何距离,未能充分反映蛋白质折叠原理。蛋白质实际以α螺旋、β折叠等二级结构为骨架形成复杂三维构象,这些结构包含重复局部模式及稳定的氢键相互作用。本文提出一种面向二级结构的图神经网络,将残基节点特征与二级结构信息结合,并基于氢键能量强度筛选构建图边。该设计使模型能同时捕捉局部结构上下文与远距离耦合关系,对蛋白质稳定性与功能至关重要。在常用蛋白质基准测试中,该方法持续优于现有图模型。此外,学习得到的图结构具有更强生物学可解释性,其连接模式与已知结构基元一致。结果表明,引入二级结构与能量过滤的氢键拓扑,可为蛋白质表示学习提供有效归纳偏置。代码已开源。

原文摘要 · Abstract (English)

Graph-based representations are widely used in protein modeling, yet many existing approaches rely primarily on sequence adjacency or geometric proximity, which only partially reflect the principles governing protein folding. Proteins instead adopt complex three-dimensional conformations organized around secondary structure elements, such as $α$-helices and $β$-sheets, which encode recurring local motifs and stabilizing hydrogen-bond interactions. In this work, we introduce a secondary-structure-aware graph neural network for protein representation learning. Residue-level node representations are augmented with secondary structure assignments, and graph edges are constructed from hydrogen-bond interactions filtered by their energetic strength. This design enables the model to capture both local structural context and long-range couplings that are central to protein stability and function. We evaluate the proposed approach on commonly used protein benchmarks and observe consistent improvements over existing graph-based methods. In addition, the resulting graph representations offer enhanced biological interpretability, as the learned connectivity aligns with established structural motifs. These findings suggest that incorporating secondary structure and energy-filtered hydrogen-bond topology provides an effective inductive bias for protein representation learning. The code is released at https://github.com/mohamedmohamed2021/SSProNet

蛋白质表示图神经网络结构建模

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