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exchange-correlation functional

2 papers

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density functional theory (2) atomic orbital (1) neural network (1) force field (1) molecular property prediction (1) equivariant graph neural network (1) gaussian distribution (1) uncertainty quantification (1)

Papers

Learning Equivariant Non-Local Electron Density Functionals ICLR 2025 Learning Generalized Residual Exchange-Correlation-Uncertain Functional for Density Functional Theory AAAI 2025