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Many applications of machine learning require a model to make accurate predictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to this challenge is to pre-train a model on related tasks where data is abundant, and then fine-tune it on a downstream task of interest. While pre-training has been effective in many language and vision domains, it remains an open question how to effectively use pre-training on graph datasets. In this paper, we develop a new strategy and self-supervised methods for pre-training Graph Neural Networks (GNNs). The key to the success of our strategy is to pre-train an expressive GNN at the level of individual nodes as well as entire graphs so that the GNN can learn useful local and global representations simultaneously. We systematically study pre-training on multiple graph classification datasets. We find that naïve strategies, which pre-train GNNs at the level of either entire graphs or individual nodes, give limited improvement and can even lead to negative transfer on many downstream tasks. In contrast, our strategy avoids negative transfer and improves generalization significantly across downstream tasks, leading up to 9.4% absolute improvements in ROC-AUC over non-pre-trained models and achieving state-of-the-art performance for molecular property prediction and protein function prediction.
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This content will become publicly available on April 6, 2026
Topology-Informed Pre-training of Graph Neural Networks
Pre-training has emerged as a dominant paradigm in graph representation learning to address data scarcity and generalization challenges. The majority of existing methods primarily focus on refining fine-tuning and prompting techniques to extract information from pre-trained models. However, the effectiveness of these approaches is contingent upon the quality of the pre-trained knowledge (i.e., latent representations). Inspired by the recent success in topological representation learning, we propose a novel pre-training strategy to capture and learn topological information of graphs. The key to the success of our strategy is to pre-train expressive Graph Neural Networks (GNNs) at the levels of individual nodes while accounting for the key topological characteristics of a graph so that GNNs become sufficiently powerful to effectively encode input graph information. The proposed model is designed to be seamlessly integrated with various downstream graph representation learning tasks.
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- PAR ID:
- 10639309
- Publisher / Repository:
- IEEE
- Date Published:
- Page Range / eLocation ID:
- 1 to 5
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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