构建标准化框架,评估图神经网络在癌症基因识别中的表现。
GNN-Suite: a Graph Neural Network Benchmarking Framework for Biomedical Informatics
- 用Nextflow统一流程,确保实验可复现性。
- GCN2在STRING网络上达0.807平衡准确率,优于其他模型和基线。
- 适合生物信息学研究者做模型比较与多源数据融合分析。
我们提出GNN-Suite,一个用于计算生物学中图神经网络架构构建与基准测试的稳健模块化框架。该框架利用Nextflow工作流实现实验标准化与可复现性,通过整合STRING和BioGRID的蛋白质互作数据构建分子网络,并结合PCAWG、PID和COSMIC-CGC数据库的特征进行节点标注,用于识别癌症驱动基因。框架支持包括GAT、GAT3H、GCN、GCN2、GIN、GTN、HGCN、PHGCN和GraphSAGE在内的多种GNN架构,以及逻辑回归基线模型。所有模型均配置为标准两层结构,采用统一超参数(丢弃率=0.2;Adam优化器,学习率=0.01;调整后的二元交叉熵损失以缓解类别不平衡),在80/20训练测试划分下训练300轮。每模型运行10次不同随机种子,以获得统计稳健的性能指标,主要评估指标为平衡准确率(BACC)。结果显示,GCN2在STRING网络上取得最高BACC(0.807 ± 0.035),且所有GNN均显著优于逻辑回归基线,验证了基于网络学习的优势。本研究证明,统一的建模与评估框架有助于识别最优模型及有效融合互补数据的方法。GNN-Suite已开源,旨在推动计算生物学领域的可复现研究与基准测试标准提升。未来工作将拓展更多组学数据并优化网络架构,以增强预测精度与可解释性。
原文摘要 · Abstract (English)
We present GNN-Suite, a robust modular framework for constructing and benchmarking Graph Neural Network (GNN) architectures in computational biology. GNN-Suite standardises experimentation and reproducibility using the Nextflow workflow to evaluate GNN performance. We demonstrate its utility in identifying cancer-driver genes by constructing molecular networks from protein-protein interaction (PPI) data from STRING and BioGRID and annotating nodes with features from the PCAWG, PID, and COSMIC-CGC repositories. Our design enables fair comparisons among diverse GNN architectures including GAT, GAT3H, GCN, GCN2, GIN, GTN, HGCN, PHGCN, and GraphSAGE and a baseline Logistic Regression (LR) model. All GNNs were configured as standardised two-layer models and trained with uniform hyperparameters (dropout = 0.2; Adam optimiser with learning rate = 0.01; and an adjusted binary cross-entropy loss to address class imbalance) over an 80/20 train-test split for 300 epochs. Each model was evaluated over 10 independent runs with different random seeds to yield statistically robust performance metrics, with balanced accuracy (BACC) as the primary measure. Notably, GCN2 achieved the highest BACC (0.807 +/- 0.035) on a STRING-based network, although all GNN types outperformed the LR baseline, highlighting the advantage of network-based learning over feature-only approaches. Our results show that a common framework for implementing and evaluating GNN architectures aids in identifying not only the best model but also the most effective means of incorporating complementary data. By making GNN-Suite publicly available, we aim to foster reproducible research and promote improved benchmarking standards in computational biology. Future work will explore additional omics datasets and further refine network architectures to enhance predictive accuracy and interpretability in biomedical applications.
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