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Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport

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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.

Jiying Zhang, Xi Xiao, Long-Kai Huang, Yu Rong, Yatao Bian• 2022

Related benchmarks

TaskDatasetResultRank
Graph ClassificationPROTEINS
Accuracy62.89
742
Molecular property predictionMoleculeNet BBBP (scaffold)
ROC AUC71.5
117
Molecular property predictionMoleculeNet SIDER (scaffold)
ROC-AUC0.633
97
Molecular property predictionMoleculeNet MUV (scaffold)
ROC-AUC0.85
68
Molecular property predictionMoleculeNet HIV (scaffold)
ROC AUC81.1
66
molecule property predictionMoleculeNet (scaffold split)
BBBP71.5
58
Molecular property predictionMoleculeNet Tox21 (scaffold)
ROC-AUC78.6
48
Molecular property predictionMoleculeNet ClinTox (scaffold)
ROC-AUC0.779
45
Molecular Property ClassificationBACE (MoleculeNet) scaffold (test)
ROC-AUC0.853
30
Graph ClassificationIMDB-M
Accuracy0.5113
22
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