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

Shi Yin; Xinyang Pan; Fengyan Wang; Lixin He

2025 ICML ICML 2025

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

Abstract

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Authors

Shi Yin, Xinyang Pan, Fengyan Wang, Lixin He

Topics

Machine Learning > Core Methods > Representation Learning Machine Learning > Application Areas > Domain Adaptation Deep Learning > Architectures > Neural Networks

Keywords

non-linear mapping hamiltonian prediction electronic structure gradient-based mechanism so(3)-equivariant trace quantities

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