Jiying Zhang, Xi Xiao, Long-Kai Huang, Yu Rong, Yatao Bian
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.
| Task | Dataset | Metric | Value | Model |
|---|---|---|---|---|
| Graph Classification | SIDER | ROC-AUC | 63.5 | GTOT-Tuning |
| Graph Classification | BACE | ROC-AUC | 83.4 | GTOT-Tuning |
| Graph Classification | clintox | ROC-AUC | 72 | GTOT-Tuning |
| Graph Classification | MUV | ROC-AUC | 80 | GTOT-Tuning |
| Graph Classification | ToxCast | ROC-AUC | 64 | GTOT-Tuning |
| Graph Classification | BBBP | ROC-AUC | 70 | GTOT-Tuning |
| Graph Classification | HIV | ROC-AUC | 78.2 | GTOT-Tuning |
| Graph Classification | Tox21 | ROC-AUC | 75.6 | GTOT-Tuning |
| Classification | SIDER | ROC-AUC | 63.5 | GTOT-Tuning |
| Classification | BACE | ROC-AUC | 83.4 | GTOT-Tuning |
| Classification | clintox | ROC-AUC | 72 | GTOT-Tuning |
| Classification | MUV | ROC-AUC | 80 | GTOT-Tuning |
| Classification | ToxCast | ROC-AUC | 64 | GTOT-Tuning |
| Classification | BBBP | ROC-AUC | 70 | GTOT-Tuning |
| Classification | HIV | ROC-AUC | 78.2 | GTOT-Tuning |
| Classification | Tox21 | ROC-AUC | 75.6 | GTOT-Tuning |