arXiv:2505.15405cs.LG2025-05被引 4

提出无需消息传递的高阶图编码框架,高效建模复杂系统中的多体关系。

HOPSE: Scalable Higher-Order Positional and Structural Encoder for Combinatorial Representations

  • 基于哈斯图分解构建无消息传递的高阶编码机制
  • 在分子与拓扑基准上性能达顶尖水平,速度比现有方法快数倍
  • 适合需要高效处理高阶结构数据的研究者或工业应用

尽管图神经网络在建模关系数据方面表现优异,但成对连接无法充分捕捉复杂现实系统中天然存在的多体关系。为此,拓扑深度学习(TDL)采用更通用的组合表示(如单纯复形或细胞复形)来容纳高阶交互。现有TDL方法通常通过高阶消息传递(HOMP)扩展GNN,但因在组合结构中传播消息的复杂度陡增而面临严重可扩展性挑战。为克服此限制,我们提出HOPSE(高阶位置与结构编码器),一种无需消息传递层的框架,利用哈斯图分解在任意高阶域上实现高效且富有表现力的编码。值得注意的是,HOPSE的计算复杂度随组合表示大小线性增长,同时保持了HOMP方法的表达能力与置换等变性。在分子和拓扑基准上的实验表明,其性能达到或超越当前最先进水平,并持续实现对基于HOMP模型的速度提升,为可扩展的TDL开辟新路径。代码已开源:https://github.com/geometric-intelligence/topobench.git。

原文摘要 · Abstract (English)

While Graph Neural Networks (GNNs) have proven highly effective at modeling relational data, pairwise connections cannot fully capture multi-way relationships naturally present in complex real-world systems. In response to this, Topological Deep Learning (TDL) leverages more general combinatorial representations--such as simplicial or cellular complexes--to accommodate higher-order interactions. Existing TDL methods often extend GNNs through Higher-Order Message Passing (HOMP), but face critical scalability challenges due to the steep complexity overhead of propagating messages through combinatorial structures. To overcome this limitation, we propose HOPSE (Higher-Order Positional and Structural Encoder), a framework free of message passing layers that uses Hasse graph decompositions to derive efficient and expressive encodings over arbitrary higher-order domains. Notably, HOPSE scales linearly with the size of combinatorial representations while preserving the expressive power and permutation equivariance of the HOMP approaches. Experiments on molecular and topological benchmarks show that it matches or surpasses state-of-the-art performance while consistently achieving speedups over HOMP-based models, opening a new path for scalable TDL. The code is available at https://github.com/geometric-intelligence/topobench.git.

拓扑学习高阶图可扩展性组合表示

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