By performing all feature updates in SO(2) local frames, QHNetV2 achieves SO(3)-equivariant Hamiltonian prediction without Clebsch-Gordan tensor products, with a 4.34x speedup and improved accuracy on QH9 and most MD17 tasks.
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Efficient Prediction of SO(3)-Equivariant Hamiltonian Matrices via SO(2) Local Frames
By performing all feature updates in SO(2) local frames, QHNetV2 achieves SO(3)-equivariant Hamiltonian prediction without Clebsch-Gordan tensor products, with a 4.34x speedup and improved accuracy on QH9 and most MD17 tasks.