用Transformer统一检测图中各种结构模式,支持精确与模糊匹配。
End-to-End Subgraph Detection with GraphDETR

- 将子图检测转为集合预测问题,一次前向传播输出所有匹配结果。
- 在1000节点图上成功识别50节点以内的分子、环、团等模式,准确率91.2。
- 适合需要快速检测复杂结构的化学、生物等领域研究者使用。
子图检测旨在识别查询模式在更大图中是否存在及位置。该问题在多个科学领域具有基础意义,与子图同构问题密切相关,而后者为NP完全问题,限制了组合方法在小模式或中等规模图上的应用。我们提出GraphDETR,一种深度学习框架,将子图检测建模为集合预测问题,类比于目标检测中的DETR。GraphDETR利用图神经网络编码目标图,通过一组可学习的查询向量,经由Transformer解码器联合预测所有模式实例,实现单次前向传播完成检测。这一方法得益于端到端训练中的二分匹配策略。不同于传统组合方法仅处理精确结构匹配,GraphDETR天然支持近似匹配,可检测超出严格对应关系的模式。实验表明,GraphDETR能有效检测包括分子结构、环、团以及最多50个节点的模糊模式,在最大1000节点的目标图中表现良好。在ChEMBL数据集上的分子功能基团检测任务中,模型对每个分子预测完整功能基团集合,达到$ ext{AP}_{100} = 91.2$的优异性能。
原文摘要 · Abstract (English)
Subgraph detection seeks to identify whether and where instances of query patterns occur within a larger graph. This problem is fundamental across scientific domains and is closely related to subgraph isomorphism, which is NP-complete, limiting combinatorial approaches to small patterns or moderately sized graphs. We introduce GraphDETR, a deep learning framework that formulates subgraph detection as a set prediction problem, analogous to DETR in object detection. GraphDETR encodes the target graph with a graph neural network, and employs a fixed set of learnable query vectors, decoded via a transformer decoder, to predict all pattern occurrences jointly in a single forward pass. This is enabled by training the model end-to-end with bipartite matching. Unlike traditional combinatorial methods that only solve exact structural matching, GraphDETR naturally extends to approximate matching, enabling detection beyond exact pattern correspondence. Empirically, we show that GraphDETR can detect diverse patterns, such as molecular structures, cycles, cliques, and fuzzy patterns of up to 50 nodes, in target graphs with up to 1000 nodes. We further evaluate on molecular functional group detection over the ChEMBL dataset, where GraphDETR predicts the complete set of functional groups per molecule, achieving a strong performance of $\text{AP}_{100} = 91.2$.
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