arXiv:2506.14114cs.LG2025-06

系统评估了30种损失函数与GNN的组合效果,发现混合损失更优。

Evaluating Loss Functions for Graph Neural Networks: Towards Pretraining and Generalization

  • 测试30种单/混合损失函数与7种GNN架构的搭配表现
  • 混合损失在归纳设置下平均表现最优,尤其提升鲁棒性
  • GIN模型结合交叉熵损失整体最强,GAT在特定任务中表现突出

图神经网络(GNN)在非欧几里得数据学习中表现出色,但其最佳性能依赖于合适的模型架构和训练目标(即损失函数)。尽管研究者分别探讨过这两方面,却缺乏对不同任务下多组模型与损失函数协同作用的大规模评估。为此,我们开展了一项全面研究:涵盖7种知名GNN架构与30种单一及混合损失函数,覆盖归纳与转导两种设置。评估基于三个真实世界数据集,采用21个综合指标进行分析。根据补充材料1与2中的详尽结果,我们对每项指标的前十名模型-损失组合按平均排名进行深入分析。结果显示:1)在归纳场景中,混合损失函数普遍优于单一损失,表明多目标优化的优势;2)GIN架构在所有指标中平均表现最高,尤其在使用交叉熵损失时;3)尽管部分组合整体排名较低,如GAT配合特定混合损失,在个别指标上仍取得最多第一名,凸显其针对特定任务的显著优势;4)相比之下,MPNN架构在多数情况下表现落后于其他模型。

原文摘要 · Abstract (English)

Graph Neural Networks (GNNs) became useful for learning on non-Euclidean data. However, their best performance depends on choosing the right model architecture and the training objective, also called the loss function. Researchers have studied these parts separately, but a large-scale evaluation has not looked at how GNN models and many loss functions work together across different tasks. To fix this, we ran a thorough study - it included seven well-known GNN architectures. We also used a large group of 30 single plus mixed loss functions. The study looked at both inductive and transductive settings. Our evaluation spanned three distinct real-world datasets, assessing performance in both inductive and transductive settings using 21 comprehensive evaluation metrics. From these extensive results (detailed in supplementary information 1 \& 2), we meticulously analyzed the top ten model-loss combinations for each metric based on their average rank. Our findings reveal that, especially for the inductive case: 1) Hybrid loss functions generally yield superior and more robust performance compared to single loss functions, indicating the benefit of multi-objective optimization. 2) The GIN architecture always showed the highest-level average performance, especially with Cross-Entropy loss. 3) Although some combinations had overall lower average ranks, models such as GAT, particularly with certain hybrid losses, demonstrated incredible specialized strengths, maximizing the most top-1 results among the individual metrics, emphasizing subtle strengths for particular task demands. 4) On the other hand, the MPNN architecture typically lagged behind the scenarios it was tested against.

图神经网络损失函数预训练泛化能力

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