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Molecular graph convolutions: moving beyond fingerprints.
Steven M. Kearnes
Kevin McCloskey
Marc Berndl
Vijay S. Pande
Patrick Riley
Published in:
J. Comput. Aided Mol. Des. (2016)
Keyphrases
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random walk
graph representation
graph theory
graph model
directed graph
graph structure
structured data
image processing
dependency graph
graph construction
spanning tree
graph mining
weighted graph
bipartite graph
graph databases
directed acyclic graph
edge weights
drug discovery