A smoothing regression algorithm, aided by a DFT-based variance-stabilizing transform, denoises quantum Monte Carlo electron densities better than neural networks and image filters, effectively reducing sampling cost by 10-100x.
Atoms in Molecules: A Quantum Theory
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Denoising Diffusion Monte Carlo Electron Densities with Physically Informed Variance Stabilization: From Fourier Filters to 3D UNETs
A smoothing regression algorithm, aided by a DFT-based variance-stabilizing transform, denoises quantum Monte Carlo electron densities better than neural networks and image filters, effectively reducing sampling cost by 10-100x.