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cs.LG2024
High-Rank Irreducible Cartesian Tensor Decomposition and Bases of Equivariant Spaces
Shihao Shao, Yikang Li, Zhouchen Lin +1
Irreducible Cartesian tensors (ICTs) play a crucial role in the design of equivariant graph neural networks, as well as in theoretical chemistry and chemical physics. Meanwhile, th…
cs.LG2024
FreeCG: Free the Design Space of Clebsch-Gordan Transform for Machine Learning Force Fields
Shihao Shao, Haoran Geng, Zun Wang +1
Machine Learning Force Fields (MLFFs) are of great importance for chemistry, physics, materials science, and many other related fields. The Clebsch-Gordan Transform (CG transform)…