arXiv:2605.03690cs.LGcs.AI2026-05被引 1

用知识图谱层次结构增强图神经网络,提升酵母基因缺失预测精度。

Graph Neural Network based Hierarchy-Aware Embeddings of Knowledge Graphs: Applications to Yeast Phenotype Prediction

论文配图:Graph Neural Network based Hierarchy-Aware Embeddings of Knowledge Graphs: Applications to Yeast Phenotype Prediction
图 1 · 摘自论文原文
  • 融合本体语义损失的GNN生成层次感知嵌入。
  • 双基因敲除预测R²达0.360,引入语义损失后提升至0.377。
  • 可发现潜在生物关联,指导实验验证新假设。

我们提出一种基于图神经网络(GNN)并结合本体语义损失的知识图谱(KG)层次感知嵌入方法,使嵌入更符合领域知识。以酿酒酵母(Saccharomyces cerevisiae)KG为例,该方法利用低维盒嵌入(box embeddings)与GNN预测双基因敲除下的细胞生长情况。在10折交叉验证中,模型平均R²达到0.360,显著优于基线;加入语义损失后性能提升至R²=0.377,表明本体层级结构可有效用于定量预测。模型在三基因敲除任务上也表现出良好泛化能力。通过识别对生长预测重要的共现关系,我们提出了酵母性状间相互作用的假说,其中一项经生物学实验验证:肌醇利用与渗透压抗性相关,凸显模型在推动生物发现方面的潜力。

原文摘要 · Abstract (English)

We present a method for finding hierarchy-aware embeddings of knowledge graphs (KGs) using graph neural networks (GNNs) enriched with a semantic loss derived from underlying ontologies. This method yields embeddings that better reflect domain knowledge. To demonstrate their utility, we predict and interpret the effects of gene deletions in the yeast Saccharomyces cerevisiae and learn box embeddings for KGs in the absence of a prediction task. We further show how box embeddings can serve as the basis for evaluating KG revisions. Our yeast KG is constructed from community databases and ontology terms. Low-dimensional box embeddings combined with GNNs are used to predict cell growth for double gene knockouts. Over 10-fold cross validation, these predictions have a mean $R^2$~score~of~0.360, significantly higher than baseline comparisons, demonstrating that high-level qualitative knowledge is informative about experimental outcomes. Incorporating semantic loss terms in the training of the models improves their predictive performance ($R^2$=0.377) by aligning embeddings with ontology structure. This shows that class hierarchies from ontologies can be exploited for quantitative prediction. We also test the trained models on triple gene knockouts, showing they generalise to data beyond those seen in training. Additionally, by identifying co-occurring relations in the yeast KG important for the cell-growth predictions, we construct hypotheses about interacting traits in yeast. A biological experiment validates one such finding, revealing an association between inositol utilisation and osmotic stress resistance, highlighting the model's potential to guide biological discovery.

知识图谱图神经网络生物信息学嵌入学习

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