Chiral Kernel : Taking into account stereoisomerism

Pierre-Anthony Grenier &
Luc Brun &
Didier Villemin.

Graph kernels provides a framework combining machine learning and graph theory. However, kernels based upon the molecular graph, which can not distinguish stereoisomers, are unable to predict properties which differs among stereoisomers. This article presents a graph kernel which takes into account chirality, and is used (in combination with a classical graph kernel) to predict the optical rotation of molecules.