3 accepted papers
Deep learning methods for electronic-structure Hamiltonian prediction have offered significant computational efficiency advantages over traditional density functional theory (DFT), yet the diversity of atomic types, structural patterns, and the high-dimensional complexity of Hamiltonians pose substa…
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…
Recently, heatmap regression methods based on 1D landmark representations have shown prominent performance on locating facial landmarks. However, previous methods ignored to make deep explorations on the good potentials of 1D landmark representations for sequential and structural modeling of multi…