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Papers/Fine-Tuning Graph Neural Networks via Graph Topology induc...

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

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

2022-03-20Molecular Property PredictionTransfer LearningGraph ClassificationGraph Learning
PaperPDFCode(official)

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.

Results

TaskDatasetMetricValueModel
Graph ClassificationSIDERROC-AUC63.5GTOT-Tuning
Graph ClassificationBACEROC-AUC83.4GTOT-Tuning
Graph ClassificationclintoxROC-AUC72GTOT-Tuning
Graph ClassificationMUVROC-AUC80GTOT-Tuning
Graph ClassificationToxCastROC-AUC64GTOT-Tuning
Graph ClassificationBBBPROC-AUC70GTOT-Tuning
Graph ClassificationHIVROC-AUC78.2GTOT-Tuning
Graph ClassificationTox21ROC-AUC75.6GTOT-Tuning
ClassificationSIDERROC-AUC63.5GTOT-Tuning
ClassificationBACEROC-AUC83.4GTOT-Tuning
ClassificationclintoxROC-AUC72GTOT-Tuning
ClassificationMUVROC-AUC80GTOT-Tuning
ClassificationToxCastROC-AUC64GTOT-Tuning
ClassificationBBBPROC-AUC70GTOT-Tuning
ClassificationHIVROC-AUC78.2GTOT-Tuning
ClassificationTox21ROC-AUC75.6GTOT-Tuning

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