Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials
- 1School of Chemistry , Nanjing University , Nanjing , China
- 2School of Physical Science and Technology , ShanghaiTech University , Shanghai , China
Abstract
In this paper, we provide a systematic investigation of SO(2) theory to machine learning interatomic potentials (MLIPs) and identify the limitations of conventional SO(2) Linear architectures relative to SO(3) Clebsch-Gordan Tensor Products (CGTP). Building on these insights, we propose direct Cartesian construction and recursive Clebsch-Gordan construction of Wigner D-matrices and introduce two novel interaction building blocks. First, we propose the Edge Complex Product Basis based on Generalized Asymmetric Contraction, a new formulation for many-body expansion that directly constructs higher-order interactions on edges through complex-valued equivariant multiplications. Second, we introduce Radial Rotary Complex Attention(RRA), which enhances extrapolation performance and surpasses existing attention vector formulations. We also introduce several improvements to the Atomic Cluster Expansion module. Building on these advances, we train our models on OMat24, sAlex, and MPTrj, and introduce TECE-OAM-RRA-1.0, which achieve state-of-the-art (SOTA) performance on the Matbench Discovery.
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BibTeX
@misc{xu2026edge,
title = {{Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials}},
author = {Zemin Xu and Wenbo Xie and P. Hu},
howpublished = {arXiv (Cornell University)},
year = {2026},
month = jul,
doi = {10.48550/arxiv.2607.10664},
url = {https://arxiv.org/abs/2607.10664},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials
AU - Zemin Xu
AU - Wenbo Xie
AU - P. Hu
PY - 2026
DA - 2026/07/12
PB - arXiv (Cornell University)
DO - 10.48550/arxiv.2607.10664
UR - https://arxiv.org/abs/2607.10664
AB - In this paper, we provide a systematic investigation of SO(2) theory to machine learning interatomic potentials (MLIPs) and identify the limitations of conventional SO(2) Linear architectures relative to SO(3) Clebsch-Gordan Tensor Products (CGTP). Building on these insights, we propose direct Cartesian construction and recursive Clebsch-Gordan construction of Wigner D-matrices and introduce two novel interaction building blocks. First, we propose the Edge Complex Product Basis based on Generalized Asymmetric Contraction, a new formulation for many-body expansion that directly constructs higher-order interactions on edges through complex-valued equivariant multiplications. Second, we introduce Radial Rotary Complex Attention(RRA), which enhances extrapolation performance and surpasses existing attention vector formulations. We also introduce several improvements to the Atomic Cluster Expansion module. Building on these advances, we train our models on OMat24, sAlex, and MPTrj, and introduce TECE-OAM-RRA-1.0, which achieve state-of-the-art (SOTA) performance on the Matbench Discovery.
SN - 2331-8422
ER -