Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
MACE: a Machine- learning Approach to Chemistry Emulation.Journal of Open Source Software, 10(108):7148, April 2025
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Spatial statistics for screening molecular structures
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.