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20242026
most citedTraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction

2 citations · 3 across the 6 of their papers we have counts for

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cs.LG2025

Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials

Shi Yin, Zujian Dai, Xinyang Pan +1

Deep learning methods for electronic-structure Hamiltonian prediction has offered significant computational efficiency advantages over traditional DFT methods, yet the diversity of…

cs.LG2024★ 2 cited

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

Shi Yin, Xinyang Pan, Fengyan Wang +1

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 mathematic…