arXiv Machine Learning

Deep Gaussian Processes on Directed Acyclic Graphs

arXiv:2607. 09645v1 Announce Type: cross Abstract: Many real-world processes can be represented as compositions of functions along a directed acyclic graph (DAG).

arXiv Machine Learning
Jun 9

Causal Representation Learning from Network Data

arXiv:2509. 01916v2 Announce Type: replace Abstract: Causal disentanglement from soft interventions is identifiable under the assumptions of linear interventional faithfulness and availability of both observational and interventional data.

By Jifan Zhang, Michelle M. Li, Elena Zheleva
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
Sep 23

Transport-Coupled Bayesian Flows for Molecular Graph Generation

Transport-Coupled Bayesian Flows for Molecular Graph Generation (TopBF) addresses a key mismatch in existing diffusion models for molecular graph generation by eliminating the need for hard discretization during sampling. The framework generates graphs directly in continuous parameter distributions, learns graph topology via a Quasi-Wasserstein optimal‑transport coupling with geodesic costs, and enables property‑conditioned generation without retraining. Experiments on QM9 and ZINC250k show that TopBF achieves higher structural fidelity and more efficient generation compared to prior methods.

By Yida Xiong, Jiameng Chen, Kun Li, Hongzhi Zhang, Xiantao Cai, Lei Lei, Wenbin Hu
arXiv Machine Learning
Jul 22

GEqTrain: A Configuration-Driven Framework for Retargeting Equivariant Graph Neural Networks Across 3D Scientific Tasks

arXiv:2607. 19083v1 Announce Type: new Abstract: Equivariant graph neural networks provide a powerful modeling language for three-dimensional scientific data, but their reuse is often limited by implementations tied to specific tasks, outputs, and training regimes.

By Daniele Angioletti, Marco Nobile, Vittorio Limongelli