5 papers
Complete O(3) Interactions from Wigner-6j Recoupling to Local O(2) Frames
Zemin Xu, Peijun Hu, Wenbo Xie
Equivariant atomistic models commonly use either Clebsch Gordan tensor product(CGTP) or edge aligned SO(2) operationsCGTP support general O(3) representations but become expensive…
Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials
Zemin Xu, Wenbo Xie, P. Hu
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 ar…
A Cartesian-3j Framework for Machine Learning Interatomic Potentials
Zemin Xu, Chenyu Wu, Wenbo Xie +1
Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry. However, most equivariant models are typi…
Spectral/Spatial Tensor Atomic Cluster Expansion with Universal Embeddings in Cartesian Space
Zemin Xu, Wenbo Xie, P. Hu
Equivariant atomistic machine learning models have largely been built on spherical-tensor representations, where explicit angular-momentum coupling introduces substantial complexit…
Thermal conductivity and local thermodynamic equilibrium of stochastic energy exchange models
Yao Li, Wenbo Xie
In this paper we study macroscopic thermodynamic properties of a stochastic microscopic heat conduction model that is reduced from deterministic problems. Our goal is to numericall…