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Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments.
Georg Hinselmann
Nikolas Fechner
Andreas Jahn
Matthias Eckert
Andreas Zell
Published in:
Neurocomputing (2010)
Keyphrases
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graph kernels
chemical compounds
structured data
kernel methods
gaussian processes
kernel function
data representation
link prediction
kernel machines
graph data
pairwise
data mining
connected components
similarity matrix
label information
metadata
social networks
machine learning