Xuan Zhang

Haiyang Yu, Yuchao Lin, Xuan Zhang et al.

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

Xuan Zhang, Shaofei Qin, Yi Xu et al.

We propose a novel quaternion product unit (QPU) to represent data on 3D rotation groups. The QPU leverages quaternion algebra and the law of 3D rotation group, representing 3D rotation data as quaternions and merging them via a weighted chain of Hamilton products. We prove that the representations derived by the proposed QPU can be disentangled into "rotation-invariant" features and "rotation-equivariant" features, respectively, which supports the rationality and the efficiency of the QPU in theory. We design quaternion neural networks based on our QPUs and make our models compatible with existing deep learning models. Experiments on both synthetic and real-world data show that the proposed QPU is beneficial for the learning tasks requiring rotation robustness.