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Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport
Jiying Zhang Xi Xiao Long-Kai Huang Yu Rong Yatao Bian

Abstract
Recently, the pretrain-finetuning paradigm has attracted tons of attention in graph learning community due to its power of alleviating the lack of labels problem in many real-world applications. Current studies use existing techniques, such as weight constraint, representation constraint, which are derived from images or text data, to transfer the invariant knowledge from the pre-train stage to fine-tuning stage. However, these methods failed to preserve invariances from graph structure and Graph Neural Network (GNN) style models. In this paper, we present a novel optimal transport-based fine-tuning framework called GTOT-Tuning, namely, Graph Topology induced Optimal Transport fine-Tuning, for GNN style backbones. GTOT-Tuning is required to utilize the property of graph data to enhance the preservation of representation produced by fine-tuned networks. Toward this goal, we formulate graph local knowledge transfer as an Optimal Transport (OT) problem with a structural prior and construct the GTOT regularizer to constrain the fine-tuned model behaviors. By using the adjacency relationship amongst nodes, the GTOT regularizer achieves node-level optimal transport procedures and reduces redundant transport procedures, resulting in efficient knowledge transfer from the pre-trained models. We evaluate GTOT-Tuning on eight downstream tasks with various GNN backbones and demonstrate that it achieves state-of-the-art fine-tuning performance for GNNs.
Code Repositories
Benchmarks
| Benchmark | Methodology | Metrics |
|---|---|---|
| graph-classification-on-bace | GTOT-Tuning | ROC-AUC: 83.4 |
| graph-classification-on-bbbp | GTOT-Tuning | ROC-AUC: 70 |
| graph-classification-on-clintox | GTOT-Tuning | ROC-AUC: 72 |
| graph-classification-on-hiv | GTOT-Tuning | ROC-AUC: 78.2 |
| graph-classification-on-muv | GTOT-Tuning | ROC-AUC: 80 |
| graph-classification-on-sider | GTOT-Tuning | ROC-AUC: 63.5 |
| graph-classification-on-tox21 | GTOT-Tuning | ROC-AUC: 75.6 |
| graph-classification-on-toxcast | GTOT-Tuning | ROC-AUC: 64 |
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