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arXiv 2503.08097cs.LG

图神经网络的证据不确定性探针

Evidential Uncertainty Probes for Graph Neural Networks

The University of Texas at Dallas(德克萨斯大学达拉斯分校);The University of North Carolina at Chapel Hill(北卡罗来纳大学教堂山分校)

Linlin Yu, Kangshuo Li, Pritom Kumar Saha, Yifei Lou, Feng Chen

AI总结:

本文提出即插即用的证据探针网络EPN,通过轻量级MLP头从预训练GNN表示中提取证据以量化不确定性,无需重新训练,并引入EPN-reg正则化提升认知不确定性估计,实验证明其达到最先进性能。

摘要:

在药物发现和金融欺诈检测等高风险应用中部署图神经网络(GNN)时,准确量化任意不确定性和认知不确定性至关重要,因为这些场景对预测的可靠性要求极高。尽管证据深度学习(EDL)通过在预测概率上使用狄利克雷分布高效地量化不确定性,但现有的基于EDL的图神经网络(EGNN)模型需要修改网络架构并重新训练,无法利用预训练模型。我们提出了一种即插即用的GNN不确定性量化框架,该框架可与预训练模型配合使用,无需重新训练。我们的证据探针网络(EPN)使用轻量级多层感知机(MLP)头从学习到的表示中提取证据,从而能够高效集成到各种GNN架构中。我们进一步引入了基于证据的正则化技术,称为EPN-reg,以在理论保证下增强认知不确定性的估计。大量实验表明,所提出的EPN-reg在准确且高效的不确定性量化方面达到了最先进的性能,适合实际部署。

英文摘要:

Accurate quantification of both aleatoric and epistemic uncertainties is essential when deploying Graph Neural Networks (GNNs) in high-stakes applications such as drug discovery and financial fraud detection, where reliable predictions are critical. Although Evidential Deep Learning (EDL) efficiently quantifies uncertainty using a Dirichlet distribution over predictive probabilities, existing EDL-based GNN (EGNN) models require modifications to the network architecture and retraining, failing to take advantage of pre-trained models. We propose a plug-and-play framework for uncertainty quantification in GNNs that works with pre-trained models without the need for retraining. Our Evidential Probing Network (EPN) uses a lightweight Multi-Layer-Perceptron (MLP) head to extract evidence from learned representations, allowing efficient integration with various GNN architectures. We further introduce evidence-based regularization techniques, referred to as EPN-reg, to enhance the estimation of epistemic uncertainty with theoretical justifications. Extensive experiments demonstrate that the proposed EPN-reg achieves state-of-the-art performance in accurate and efficient uncertainty quantification, making it suitable for real-world deployment.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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