FuseLinker: Leveraging LLM’s pre-trained text embeddings and domain knowledge to enhance GNN-based link prediction on biomedical knowledge graphs

• Published in: Journal of biomedical informatics Vol. 158; p. 104730
• Main Authors: Xiao, Yongkang, Zhang, Sinian, Zhou, Huixue, Li, Mingchen, Yang, Han, Zhang, Rui
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01-10-2024
• Subjects: Drug Repurposing; Graph Neural Network; Knowledge graph; Large Language Model; Link Prediction; Drug Repurposing; Link Prediction; Large Language Model; Graph Neural Network; Knowledge graph
• ISSN: 1532-0464; 1532-0480; 1532-0480
• DOI: 10.1016/j.jbi.2024.104730

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To develop the FuseLinker, a novel link prediction framework for biomedical knowledge graphs (BKGs), which fully exploits the graph’s structural, textual and domain knowledge information. We evaluated the utility of FuseLinker in the graph-based drug repurposing task through detailed case studies.
FuseLinker leverages fused pre-trained text embedding and domain knowledge embedding to enhance the graph neural network (GNN)-based link prediction model tailored for BKGs. This framework includes three parts: a) obtain text embeddings for BKGs using embedding-visible large language models (LLMs), b) learn the representations of medical ontology as domain knowledge information by employing the Poincaré graph embedding method, and c) fuse these embeddings and further learn the graph structure representations of BKGs by applying a GNN-based link prediction model. We evaluated FuseLinker against traditional knowledge graph embedding models and a conventional GNN-based link prediction model across four public BKG datasets. Additionally, we examined the impact of using different embedding-visible LLMs on FuseLinker’s performance. Finally, we investigated FuseLinker’s ability to generate medical hypotheses through two drug repurposing case studies for Sorafenib and Parkinson’s disease.
By comparing FuseLinker with baseline models on four BKGs, our method demonstrates superior performance. The Mean Reciprocal Rank (MRR) and Area Under receiver operating characteristic Curve (AUROC) for KEGG50k, Hetionet, SuppKG and ADInt are 0.969 and 0.987, 0.548 and 0.903, 0.739 and 0.928, and 0.831 and 0.890, respectively.
Our study demonstrates that FuseLinker is an effective novel link prediction framework that integrates multiple graph information and shows significant potential for practical applications in biomedical and clinical tasks. Source code and data are available at https://github.com/YKXia0/FuseLinker.