首个在对称正定流形上运行的谱神经网络,提升分子几何建模能力。
Sheaf Neural Networks on SPD Manifolds: Second-Order Geometric Representation Learning

- 基于对称正定流形的李群结构,实现矩阵特征的原生传播
- 在6/7个MoleculeNet任务上达到最新最优,深度鲁棒性显著
- 适合需要高阶几何表示的分子结构与材料科学任务
图神经网络受限于欧氏空间的线性结构,面临两大挑战:(1) 当前架构用向量表示几何(如方向、梯度),但许多任务需矩阵形式表达方向间关系(如分子中原子取向的协变);这类二阶表示天然由对称正定矩阵(SPD)流形捕捉;(2) 标准消息传递对所有边使用相同变换,而谱神经网络通过边特异性变换改进,但现有方法局限于向量空间,无法传播矩阵特征。本文首次构建原生运行于SPD流形的谱神经网络。核心洞察是SPD流形具有李群结构,可在不投影至欧氏空间的前提下定义合理的谱算子。理论上证明:SPD值谱比欧氏谱更具表达力——存在向量谱无法表示的一致全局配置,直接转化为更丰富的学习表征。实验表明,谱卷积可将秩1方向输入有效转换为完整秩矩阵,编码局部几何结构;双流架构在6/7个MoleculeNet基准上达最新最优,且具一致深度鲁棒性。
原文摘要 · Abstract (English)
Graph neural networks face two fundamental challenges rooted in the linear structure of Euclidean vector spaces: (1) Current architectures represent geometry through vectors (directions, gradients), yet many tasks require matrix-valued representations that capture relationships between directions-such as how atomic orientations covary in a molecule. These second-order representations are naturally captured by points on the symmetric positive definite matrices (SPD) manifold; (2) Standard message passing applies shared transformations across edges. Sheaf neural networks address this via edge-specific transformations, but existing formulations remain confined to vector spaces and therefore cannot propagate matrix-valued features. We address both challenges by developing the first sheaf neural network operates natively on the SPD manifold. Our key insight is that the SPD manifold admits a Lie group structure, enabling well-posed analogs of sheaf operators without projecting to Euclidean space. Theoretically, we prove that SPD-valued sheaves are strictly more expressive than Euclidean sheaves: they admit consistent configurations (global sections) that vector-valued sheaves cannot represent, directly translating to richer learned representations. Empirically, our sheaf convolution transforms effectively rank-1 directional inputs into full-rank matrices encoding local geometric structure. Our dual-stream architecture achieves SOTA on 6/7 MoleculeNet benchmarks, with the sheaf framework providing consistent depth robustness.
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