arXiv Machine Learning

In-Context Graphical Inference

arXiv:2606. 05042v1 Announce Type: new Abstract: Marginal inference in discrete graphical models forces a choice between exactness and scalability: exact algorithms are intractable for high-treewidth graphs, while iterative approximations (Belief Propagation, variational methods) sacrifice convergence guarantees on frustrated topologies.

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
Jun 5

Equivariant Neural Belief Propagation

arXiv:2606. 06344v1 Announce Type: new Abstract: Probabilistic inference over spatially embedded variables requires beliefs that respect $SE(3)$ symmetry, yet existing equivariant networks produce only scalars and vectors -- not the rank-2 precision tensors needed for anisotropic uncertainty, and single-component messages collapse multi-modal energy landscapes to physically meaningless averages.

By Zehua Cheng, Wei Dai, Jiahao Sun
arXiv AI
Sep 25

Direct Message Approximation (DMA): A Consistency-Based Framework for Tractable Approximate Inference on Factor Graphs

arXiv:2609. 29466v1 Announce Type: cross Abstract: Approximate message passing on factor graphs underlies two dominant families of probabilistic inference algorithms: expectation propagation (EP) and variational message passing (VMP).

By Ralf Herbrich, Rainer Schlosser, Jan Lemcke, Johann Ukrow, Anna Kazachkova, Nicolas Alder, Leonhard Hennicke, Theo Bardey, Nico Grimm, Luca Kleinschmidt, Philipp Kolbe, Cezary Kujath, Johanna Schlimme, Karl Matti Sch\"utz
arXiv Machine Learning
Sep 1

Delta-AI: Local objectives for amortized inference in sparse graphical models

arXiv:2310.02423v3 Announce Type: replace Abstract: We present a new algorithm for amortized inference in sparse probabilistic graphical models (PGMs), which we call $\Delta$-amortized inference ($\D...

By Jean-Pierre Falet, Hae Beom Lee, Esmeralda S. Whitammer, Chen Sun, Dragos Secrieru, Thomas Jiralerspong, Dinghuai Zhang, Guillaume Lajoie, Yoshua Bengio
arXiv Machine Learning
Sep 4

Parameterised graph theory for tensor networks: entanglement rerouting, structural simplification, and agnostic tomography

The paper applies parameterised graph theory to tensor networks, showing that cutwidth and tree‑cutwidth bound the bond‑dimension overhead needed to represent a tensor‑network state as a matrix product state or tree tensor network. It derives graph‑dependent upper bounds on the sample and computational complexity of tensor‑network tomography, introducing a new graph parameter called learning complexity. Finally, it extends the framework to an agnostic learner that approximates any state with a tensor‑network state of given bond dimension, providing explicit graph‑dependent complexity bounds.

By Matthias C. Caro, Natalie McHugh, Sergii Strelchuk