Heterogeneous graph contrastive learning with gradient balance for drug repositioning.

Autor:	Cui H; Information Science and Technology College, Dalian Maritime University, No.1 Linghai Road, Dalian 116026, Liaoning, China., Duan M; Information Science and Technology College, Dalian Maritime University, No.1 Linghai Road, Dalian 116026, Liaoning, China., Bi H; College of Computer Science and Technology, Jilin University, No.2699 Qianjin Street, Changchun 130012, Jilin, China., Li X; Information Science and Technology College, Dalian Maritime University, No.1 Linghai Road, Dalian 116026, Liaoning, China., Hou X; Information Science and Technology College, Dalian Maritime University, No.1 Linghai Road, Dalian 116026, Liaoning, China., Zhang Y; Information Science and Technology College, Dalian Maritime University, No.1 Linghai Road, Dalian 116026, Liaoning, China.
Jazyk:	angličtina
Zdroj:	Briefings in bioinformatics [Brief Bioinform] 2024 Nov 22; Vol. 26 (1).
DOI:	10.1093/bib/bbae650
Abstrakt:	Drug repositioning, which involves identifying new therapeutic indications for approved drugs, is pivotal in accelerating drug discovery. Recently, to mitigate the effect of label sparsity on inferring potential drug-disease associations (DDAs), graph contrastive learning (GCL) has emerged as a promising paradigm to supplement high-quality self-supervised signals through designing auxiliary tasks, then transfer shareable knowledge to main task, i.e. DDA prediction. However, existing approaches still encounter two limitations. The first is how to generate augmented views for fully capturing higher-order interaction semantics. The second is the optimization imbalance issue between auxiliary and main tasks. In this paper, we propose a novel heterogeneous Graph Contrastive learning method with Gradient Balance for DDA prediction, namely GCGB. To handle the first challenge, a fusion view is introduced to integrate both semantic views (drug and disease similarity networks) and interaction view (heterogeneous biomedical network). Next, inter-view contrastive learning auxiliary tasks are designed to contrast the fusion view with semantic and interaction views, respectively. For the second challenge, we adaptively adjust the gradient of GCL auxiliary tasks from the perspective of gradient direction and magnitude for better guiding parameter update toward main task. Extensive experiments conducted on three benchmarks under 10-fold cross-validation demonstrate the model effectiveness. (© The Author(s) 2024. Published by Oxford University Press.)
Databáze:	MEDLINE
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