Harmonizing SO(3)-Equivariance with Neural Expressiveness: a Hybrid Deep Learning Framework Oriented to the Prediction of Electronic Structure Hamiltonian

no code implementations • 1 Jan 2024 • Shi Yin, Xinyang Pan, XUDONG ZHU, Tianyu Gao, Haochong Zhang, Feng Wu, Lixin He

Deep learning for predicting the electronic structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the non-linear expressive capability of networks remains unsolved.

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