论文标题

图形分区和图形神经网络基于图形相似性计算的分层图匹配

Graph Partitioning and Graph Neural Network based Hierarchical Graph Matching for Graph Similarity Computation

论文作者

Xu, Haoyan, Duan, Ziheng, Feng, Jie, Chen, Runjian, Zhang, Qianru, Xu, Zhongbin, Wang, Yueyang

论文摘要

图相似性计算旨在预测一对图之间的相似性评分,以促进下游应用,例如找到类似于查询化合物或BILLSHOT 3D动作识别的最相似化合物。最近,已经提出了一些基于神经网络的图形相似性计算模型,这些模型基于图形相互作用或节点级比较。但是,当图中的节点数量增加时,它不可避免地会带来降低的表示能力或高计算成本。在此观察过程中,我们提出了一个图形分区和图形神经网络模型,称为PSIMGNN,以有效解决此问题。具体而言,每个输入图都被分配到一组子图中,以直接提取局部结构特征。接下来,具有注意机制的新型图神经网络旨在将每个子图绘制为嵌入向量。这些子图对中的一些自动选择用于节点级比较,以补充细粒层的嵌入式信息。最后,将不同子图中的节点之间的粗粒粒子相互作用信息和细粒的比较信息集成在一起,以预测最终的相似性评分。具有不同图形大小的图形数据集上的实验结果表明,PSIMGNN使用近似图表编辑距离(GED)作为图形相似性度量指标,在图相似度计算任务中优于图形相似性计算任务中的最先进方法。

Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action Recognition. Recently, some graph similarity computation models based on neural networks have been proposed, which are either based on graph-level interaction or node-level comparison. However, when the number of nodes in the graph increases, it will inevitably bring about reduced representation ability or high computation cost. Motivated by this observation, we propose a graph partitioning and graph neural network-based model, called PSimGNN, to effectively resolve this issue. Specifically, each of the input graphs is partitioned into a set of subgraphs to extract the local structural features directly. Next, a novel graph neural network with an attention mechanism is designed to map each subgraph into an embedding vector. Some of these subgraph pairs are automatically selected for node-level comparison to supplement the subgraph-level embedding with fine-grained information. Finally, coarse-grained interaction information among subgraphs and fine-grained comparison information among nodes in different subgraphs are integrated to predict the final similarity score. Experimental results on graph datasets with different graph sizes demonstrate that PSimGNN outperforms state-of-the-art methods in graph similarity computation tasks using approximate Graph Edit Distance (GED) as the graph similarity metric.

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