Molecular Graph Convolutions: Moving Beyond Fingerprints.

Steven M. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick Riley

Published in: CoRR (2016)

Keyphrases

graph structure
directed graph
weighted graph
protein function prediction
graph theory
random walk
three dimensional
graph partitioning
real time
structured data
graph theoretic
dependency graph
connected components
feature vectors
graph model
graph representation
biometric data
dna computing