arXiv Machine Learning

Hidden Axis of Uncertainty: Latent-Posterior Alignment in Graph Neural Networks with Bayesian Output Layers

The paper introduces Latent-Posterior Alignment (LPA), a phenomenon where predictive uncertainty in Graph Neural Networks with Bayesian output layers decreases as latent representations align with lower‑variance posterior directions, even without posterior variance contraction. Through interventional experiments, the authors demonstrate LPA’s functional role in shaping uncertainty and propose Alignment‑Guided Learning (AGL) to explicitly promote this alignment during training. AGL reduces predictive uncertainty, preserves accuracy, and improves structural calibration, ensuring model confidence reflects data density.

arXiv Machine Learning
Sep 24

Variational Bayesian Flow Network for Graph Generation

The paper introduces Variational Bayesian Flow Network (VBFN), a graph generation model that lifts Bayesian updates to a joint Gaussian belief family with structured precisions, enabling coupled node and edge updates in a single fusion step. By constructing sample‑agnostic sparse precisions from a representation‑induced dependency graph, VBFN avoids label leakage while enforcing node‑edge consistency. Experiments on synthetic and molecular graph datasets show that VBFN improves fidelity and diversity over baseline methods.

By Yida Xiong, Jiameng Chen, Xiuwen Gong, Jia Wu, Shirui Pan, Wenbin Hu
arXiv Machine Learning
Jun 5

PAC-Bayesian Adversarially Robust Generalization for Message Passing Graph Neural Networks: A Sensitivity Analysis

arXiv:2606. 06293v1 Announce Type: new Abstract: Whilst the vulnerability of graph neural networks (GNNs) to adversarial attacks poses a critical threat to graph representation learning, the understanding of the robust generalization behavior remains a fundamental challenge in the adversarial setting.

By Ziling Liang, Xinping Yi, Qingsong Wen, Shi Jin
arXiv AI
Jun 16

Bayesian 3D Steerable CNNs: Enabling Equivariance and Uncertainty Quantification Simultaneously

arXiv:2606. 15479v1 Announce Type: cross Abstract: Steerable convolutional neural networks (Steerable-CNNs) guarantee SE(3)-equivariance by parameterizing kernels as linear combinations of steerable basis functions, but their deterministic nature precludes uncertainty quantification - limiting their use in settings where confidence estimates are essential.

By Abhishek Keripale, Ponkrshnan Thiagarajan, Susanta Ghosh