Zhigang Hua

Yu Song, Zhigang Hua, Yan Xie et al.

Self-supervised learning (SSL) has shown great promise in graph representation learning. However, most existing graph SSL methods are developed and evaluated under a single-dataset setting, leaving their cross-dataset transferability largely unexplored and limiting their ability to leverage knowledge transfer and large-scale pretraining, factors that are critical for developing generalized intelligence beyond fitting training data. To address this gap and advance foundation model research for graphs, we present GSTBench, the first systematic benchmark for evaluating the transferability of graph SSL methods. We conduct large-scale pretraining on ogbn-papers100M and evaluate five representative SSL methods across a diverse set of target graphs. Our standardized experimental setup decouples confounding factors such as model architecture, dataset characteristics, and adaptation protocols, enabling rigorous comparisons focused solely on pretraining objectives. Surprisingly, we observe that most graph SSL methods struggle to generalize, with some performing worse than random initialization. In contrast, GraphMAE, a masked autoencoder approach, consistently improves transfer performance. We analyze the underlying factors that drive these differences and offer insights to guide future research on transferable graph SSL, laying a solid foundation for the "pretrain-then-transfer" paradigm in graph learning. Our code is available at https://github.com/SongYYYY/GSTBench.

Dongqi Fu, Zhigang Hua, Yan Xie et al.

Graph transformer has been proven as an effective graph learning method for its adoption of attention mechanism that is capable of capturing expressive representations from complex topological and feature information of graphs. Graph transformer conventionally performs dense attention (or global attention) for every pair of nodes to learn node representation vectors, resulting in quadratic computational costs that are unaffordable for large-scale graph data. Therefore, mini-batch training for graph transformers is a promising direction, but limited samples in each mini-batch can not support effective dense attention to encode informative representations. Facing this bottleneck, (1) we start by assigning each node a token list that is sampled by personalized PageRank (PPR) and then apply standard multi-head self-attention only on this list to compute its node representations. This PPR tokenization method decouples model training from complex graph topological information and makes heavy feature engineering offline and independent, such that mini-batch training of graph transformers is possible by loading each node's token list in batches. We further prove this PPR tokenization is viable as a graph convolution network with a fixed polynomial filter and jumping knowledge. However, only using personalized PageRank may limit information carried by a token list, which could not support different graph inductive biases for model training. To this end, (2) we rewire graphs by introducing multiple types of virtual connections through structure- and content-based super nodes that enable PPR tokenization to encode local and global contexts, long-range interaction, and heterophilous information into each node's token list, and then formalize our Virtual Connection Ranking based Graph Transformer (VCR-Graphormer).

Limei Wang, Kaveh Hassani, Si Zhang et al.

Transformers serve as the backbone architectures of Foundational Models, where domain-specific tokenizers allow them to adapt to various domains. Graph Transformers (GTs) have recently emerged as leading models in geometric deep learning, outperforming Graph Neural Networks (GNNs) in various graph learning tasks. However, the development of tokenizers for graphs has lagged behind other modalities. To address this, we introduce GQT (\textbf{G}raph \textbf{Q}uantized \textbf{T}okenizer), which decouples tokenizer training from Transformer training by leveraging multi-task graph self-supervised learning, yielding robust and generalizable graph tokens. Furthermore, the GQT utilizes Residual Vector Quantization (RVQ) to learn hierarchical discrete tokens, resulting in significantly reduced memory requirements and improved generalization capabilities. By combining the GQT with token modulation, a Transformer encoder achieves state-of-the-art performance on 20 out of 22 benchmarks, including large-scale homophilic and heterophilic datasets.

Kaan Sancak, Zhigang Hua, Jin Fang et al.

Graph Neural Networks (GNNs) have shown impressive performance in graph representation learning, but they face challenges in capturing long-range dependencies due to their limited expressive power. To address this, Graph Transformers (GTs) were introduced, utilizing self-attention mechanism to effectively model pairwise node relationships. Despite their advantages, GTs suffer from quadratic complexity w.r.t. the number of nodes in the graph, hindering their applicability to large graphs. In this work, we present Graph-Enhanced Contextual Operator (GECO), a scalable and effective alternative to GTs that leverages neighborhood propagation and global convolutions to effectively capture local and global dependencies in quasilinear time. Our study on synthetic datasets reveals that GECO reaches 169x speedup on a graph with 2M nodes w.r.t. optimized attention. Further evaluations on diverse range of benchmarks showcase that GECO scales to large graphs where traditional GTs often face memory and time limitations. Notably, GECO consistently achieves comparable or superior quality compared to baselines, improving the SOTA up to 4.5%, and offering a scalable and effective solution for large-scale graph learning.