Fengyan Wang

TraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction

We propose a framework to combine strong non-linear expressiveness with strict SO(3)-equivariance in prediction of the electronic-structure Hamiltonian, by exploring the mathematical relationships between SO(3)-invariant and SO(3)-equivariant quantities and their representations. The proposed frame…