用随机搜索提升图学习效率,少采样也能捕捉全局结构
Random Search Neural Networks for Efficient and Expressive Graph Learning
- 用随机搜索保证节点全覆盖,替代传统随机游走
- 稀疏图中仅需O(log|V|)次搜索即可覆盖全部边,采样量减少至1/16
- 理论证明对图同构不变,适合分子、蛋白等小规模图任务
随机游走神经网络(RWNN)在图表示学习中表现出色,但受采样限制时,即使在小图上也难以捕获全局结构。为此,本文提出随机搜索神经网络(RSNN),其每次搜索均保证全节点覆盖。理论上,在稀疏图中只需O(log |V|)次搜索即可实现全边覆盖,远低于RWNN所需的O(|V|)次游走(假设游走长度随图大小增长)。结合通用序列模型时,RSNN具有普遍逼近能力。此外,RSNN的期望值对图同构保持概率不变性,确保输出为同构不变的图函数。实验表明,RSNN在分子和蛋白质基准测试中持续优于RWNN,使用最多减少16倍的采样序列,性能相当或更优。本工作连接了基于随机游走方法的理论与实践进展,为稀疏图学习提供了高效且表达能力强的新框架。
原文摘要 · Abstract (English)
Random walk neural networks (RWNNs) have emerged as a promising approach for graph representation learning, leveraging recent advances in sequence models to process random walks. However, under realistic sampling constraints, RWNNs often fail to capture global structure even in small graphs due to incomplete node and edge coverage, limiting their expressivity. To address this, we propose \textit{random search neural networks} (RSNNs), which operate on random searches, each of which guarantees full node coverage. Theoretically, we demonstrate that in sparse graphs, only $O(\log |V|)$ searches are needed to achieve full edge coverage, substantially reducing sampling complexity compared to the $O(|V|)$ walks required by RWNNs (assuming walk lengths scale with graph size). Furthermore, when paired with universal sequence models, RSNNs are universal approximators. We lastly show RSNNs are probabilistically invariant to graph isomorphisms, ensuring their expectation is an isomorphism-invariant graph function. Empirically, RSNNs consistently outperform RWNNs on molecular and protein benchmarks, achieving comparable or superior performance with up to 16$\times$ fewer sampled sequences. Our work bridges theoretical and practical advances in random walk based approaches, offering an efficient and expressive framework for learning on sparse graphs.
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