Equivariant Neural Belief Propagation
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Abstract (arXiv)
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. We introduce Equivariant Neural Belief Propagation (ENBP), a factor-graph framework whose messages are equivariant Gaussian mixture models with sufficient statistics that transform exactly under SE(3). Rank-2 precision matrices are synthesised via equivariant outer products, ingested through differentiable spectral decomposition, and kept tractable by a greedy KL-based mixture reduction that provably commutes with SE(3). On GEOM-QM9 and GEOM-Drugs, ENBP achieves 98.9% conformational coverage at 0.090 mathringA error with sub-second latency -- over 100× faster than diffusion baselines at higher accuracy. On multi-body robotic inference, vanilla loopy BP diverges at 15+ agents while ENBP converges with near-zero collision rates and machine-precision equivariance error (~10-7 vs. 10-1 for augmented baselines).
Key facts. No citing papers in the map yet (data through 14 Oct 2026). Builds on 15 of its 26 references that are in the map. First posted on arXiv 4 Jun 2026.
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References · 15
- 2021E(n) Equivariant Graph Neural Networkscited by 965
- 2018Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point cloudscited by 746
- 2021E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentialscited by 708
- 2017SchNet: A continuous-filter convolutional neural network for modeling quantum interactionscited by 571
- 2020Directional Message Passing for Molecular Graphscited by 561
- 2022GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generationcited by 516
- 2021Equivariant message passing for the prediction of tensorial properties and molecular spectracited by 441
- 2022Torsional Diffusion for Molecular Conformer Generationcited by 263
- 2020GEOM: Energy-annotated molecular conformations for property prediction and molecular generationcited by 243
- 2021Geometric and Physical Quantities Improve E(3) Equivariant Message Passingcited by 228
- 2013Expectation Propagation for approximate Bayesian inferencecited by 174
- 2021GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensemblescited by 107
3 more
- 2021Provably Strict Generalisation Benefit for Equivariant Modelscited by 91
- 2013Loopy Belief Propagation for Approximate Inference: An Empirical Studycited by 76
- 2021Robust Differentiable SVDcited by 19
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