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ClassicalGSG: Prediction of logP using classical molecular force fields and geometric scattering for graphs.
Nazanin Donyapour
Matthew J. Hirn
Alex Dickson
Published in:
J. Comput. Chem. (2021)
Keyphrases
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prediction accuracy
graph theoretical
prediction model
directed graph
prediction algorithm
protein function prediction
computer vision
three dimensional
graph theory
graph representation
geometric information
neural network
regression model
prediction error
graph model
graph databases