arXiv:2608.28853cs.LGcs.AI2026-08

让图神经网络学会精准搬运向量信息,保持几何不变性。

Equivariant Sheaf Neural Networks: Learning Geometric Transport on Graphs

论文配图:Equivariant Sheaf Neural Networks: Learning Geometric Transport on Graphs
图 1 · 摘自论文原文
  • 在边上传递矩阵化的向量变换,不升级表示阶数
  • 能恢复被破坏的重力轴,长时序预测更准
  • 适合需要精确几何建模的物理模拟与分子预测

等变图神经网络为建模几何系统提供了合理框架,但高效的一阶架构在向量信息跨图传递时的变换能力仍受限。我们提出ESNN,一种等变层神经网络,通过学习邻接节点间向量特征的定向、矩阵值传输,在保持精确欧几里得等变性的同时丰富交互。不同于提升表示阶数,ESNN维持标量与向量特征为一阶,将额外几何灵活性置于边传输本身。理论上分析表明,当相对位移是唯一协变几何输入时,所有线性O(n)等变映射可分解为独立径向与切向分量;而学习到的协变特征则支持更丰富的特征条件化变换。我们还引入可控对称性松弛机制,适用于具有偏好环境方向的系统,该方向可预设或从数据中推断,当方向通道关闭时可恢复完整E(n)等变性。在粒子动力学、网格模拟、点云分类和分子性质预测任务中,ESNN提升了动态预测精度,能恢复被破坏的重力轴,显著改善部分网格任务与长时程滚动预测表现,并对未见过的旋转保持鲁棒。结果表明,学习几何信息如何跨边传输,是一种无需高阶表示即可增强表达力的互补路径。

原文摘要 · Abstract (English)

Equivariant graph neural networks provide a principled way to model geometric systems, but efficient first-order architectures remain limited in how vector information can be transformed as it moves across a graph. We introduce \textsc{ESNN}, an Equivariant Sheaf Neural Network that enriches this interaction by learning directed, matrix-valued transport between neighboring vector features while preserving exact Euclidean equivariance. Rather than increasing the order of the representation, ESNN keeps scalar and vector features first-order and places the additional geometric flexibility in the edge transport itself. We characterize this transport theoretically, showing that when relative displacement is the only covariant geometric input, every linear $O(n)$-equivariant map decomposes into independent radial and tangential components, while learned covariant features enable richer feature-conditioned transformations. We also introduce controlled symmetry relaxation for systems with a preferred ambient direction, which may be prescribed or inferred from data while recovering full $E(n)$-equivariance when the directional pathway is inactive. Across particle dynamics, mesh-based simulation, point-cloud classification, and molecular property prediction, ESNN improves dynamics prediction, recovers the gravity axis when symmetry is broken, yields substantial gains on selected mesh tasks and long-horizon rollouts, and remains robust to unseen rotations. These results show that learning how geometric information is transported across edges offers a complementary route to expressive equivariant message passing without requiring higher-order representations.

等变网络图神经网络几何学习物理模拟

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