arXiv:2512. 16882v2 Announce Type: replace-cross Abstract: Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry.
By Zemin Xu, Chenyu Wu, Wenbo Xie, P. Hu
arXiv:2506. 09398v4 Announce Type: replace Abstract: We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science.
By Haiyang Yu, Yuchao Lin, Xuan Zhang, Xiaofeng Qian, Shuiwang Ji
arXiv:2607. 10664v1 Announce Type: cross 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).
By Zemin Xu, Wenbo Xie, P. Hu
arXiv:2606. 29584v1 Announce Type: cross Abstract: $\mathrm{Cl}(3,0)$ interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly.
By Can Polat, Erchin Serpedin, Mustafa Kurban, Hasan Kurban
arXiv:2607. 06634v1 Announce Type: new Abstract: Compact networks built from Clifford algebra Cl(3,0) primitives are exactly SO(3)-equivariant and learn synthetic 3D vector laws from few samples.
By Fabien Polly
arXiv:2608.23571v1 Announce Type: new
Abstract: Equivariant message-passing networks are the standard model for molecular property and interatomic-potential prediction, and recent work predicts the e...
By Krishna Harish