arXiv:2411.15671cs.LGcs.SI2024-11ICML被引 8

提出统一框架GSM++,融合Transformer与聚类优势,提升图序列建模性能。

Best of Both Worlds: Advantages of Hybrid Graph Sequence Models

  • 构建GSM统一框架,分三步处理图数据:分词、局部编码、全局序列建模
  • 实验表明混合架构在多数基准上超越基线模型,尤其在长距离依赖任务中表现突出
  • 适合需要高效建模复杂图结构的科研与工业应用,如社交网络分析、分子预测

现代序列模型(如Transformer、线性RNN等)因其高效性、表征能力及捕捉长程依赖的特性,已成为深度学习主流。将这些模型应用于图结构数据正逐渐取代消息传递神经网络(MPNNs)。然而,尚缺乏对优质图序列模型的统一认知,也缺少对不同序列模型在图学习中优劣的数学描述。为此,本文提出图序列模型(GSM)统一框架,包含三个步骤:(1) 分词,将图转化为序列集合;(2) 局部编码,编码每个节点的邻域信息;(3) 全局编码,使用可扩展的序列模型捕捉序列内的长程依赖。该框架使我们能评估并比较不同序列模型在图任务中的表现。理论分析显示,Transformer与现代递归模型在全局与局部图任务中各有利弊。基于此,提出GSM++,利用层次亲和聚类(HAC)算法将图分层分词,并采用Transformer混合架构进行编码。理论与实验结果支持该设计,表明GSM++在多数基准测试中优于基线模型。

原文摘要 · Abstract (English)

Modern sequence models (e.g., Transformers, linear RNNs, etc.) emerged as dominant backbones of recent deep learning frameworks, mainly due to their efficiency, representational power, and/or ability to capture long-range dependencies. Adopting these sequence models for graph-structured data has recently gained popularity as the alternative to Message Passing Neural Networks (MPNNs). There is, however, a lack of a common foundation about what constitutes a good graph sequence model, and a mathematical description of the benefits and deficiencies in adopting different sequence models for learning on graphs. To this end, we first present Graph Sequence Model (GSM), a unifying framework for adopting sequence models for graphs, consisting of three main steps: (1) Tokenization, which translates the graph into a set of sequences; (2) Local Encoding, which encodes local neighborhoods around each node; and (3) Global Encoding, which employs a scalable sequence model to capture long-range dependencies within the sequences. This framework allows us to understand, evaluate, and compare the power of different sequence model backbones in graph tasks. Our theoretical evaluations of the representation power of Transformers and modern recurrent models through the lens of global and local graph tasks show that there are both negative and positive sides for both types of models. Building on this observation, we present GSM++, a fast hybrid model that uses the Hierarchical Affinity Clustering (HAC) algorithm to tokenize the graph into hierarchical sequences, and then employs a hybrid architecture of Transformer to encode these sequences. Our theoretical and experimental results support the design of GSM++, showing that GSM++ outperforms baselines in most benchmark evaluations.

图神经网络序列建模混合模型Transformer

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