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Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
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Coulomb Matrix featurization #64

Open rkurchin opened 3 years ago

rkurchin commented 3 years ago

This might be useful to have at some point. Could be intriguing to treat it as an adjacency matrix for a convolution, though probably the diagonal elements might have to be scaled down...