arXiv:2501.12309cs.LGq-bio.MN2025-01被引 1

新模型融合有监督与自监督学习,专攻节点间关系预测。

A Hybrid Supervised and Self-Supervised Graph Neural Network for Edge-Centric Applications

  • 结合监督与自监督损失,利用有无标签数据
  • 在蛋白质互作和基因功能预测上超越现有方法
  • 支持独热编码输入,可预测未知结构化合物相似性

本文提出一种新型图神经网络模型,用于处理以节点对关系为核心的任务(边中心任务),重点在于预测两个节点间的交互关系而非节点属性。该模型融合监督与自监督学习,损失函数同时考虑有标签与无标签数据所学出的嵌入特征与模式,并引入注意力机制,综合利用节点与边特征。模型架构端到端训练,包含嵌入生成与预测两部分:首先通过图神经网络(GNN)将原始节点特征转换为低维稠密嵌入,融合边属性;随后由前馈神经网络处理嵌入输出最终结果。实验表明,该模型在蛋白质-蛋白质互作预测与基因本体(GO)术语预测任务上表现优于或匹配现有方法。此外,模型在仅使用独热编码作为节点特征时仍具有效性,解决了以往无法预测未知结构化合物相似性的难题。

原文摘要 · Abstract (English)

This paper presents a novel graph-based deep learning model for tasks involving relations between two nodes (edge-centric tasks), where the focus lies on predicting relationships and interactions between pairs of nodes rather than node properties themselves. This model combines supervised and self-supervised learning, taking into account for the loss function the embeddings learned and patterns with and without ground truth. Additionally it incorporates an attention mechanism that leverages both node and edge features. The architecture, trained end-to-end, comprises two primary components: embedding generation and prediction. First, a graph neural network (GNN) transform raw node features into dense, low-dimensional embeddings, incorporating edge attributes. Then, a feedforward neural model processes the node embeddings to produce the final output. Experiments demonstrate that our model matches or exceeds existing methods for protein-protein interactions prediction and Gene Ontology (GO) terms prediction. The model also performs effectively with one-hot encoding for node features, providing a solution for the previously unsolved problem of predicting similarity between compounds with unknown structures.

图神经网络关系预测自监督学习生物信息

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