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Computing the Volume, Surface Area, Mean, and Gaussian Curvatures of Molecules and Their Derivatives.
Patrice Koehl
Arseniy V. Akopyan
Herbert Edelsbrunner
Published in:
J. Chem. Inf. Model. (2023)
Keyphrases
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higher order
gaussian derivatives
neural network
gaussian mixture model
geometric properties
volume data
directional derivatives
data sets
three dimensional
maximum likelihood