Local Patterns and Supergraph for Chemical Graph Classification with Convolutional Networks

Motifs locaux et super-graphe pour la classification de graphes chimiques avec des réseaux de convolution.

Évariste Daller (1) , Sébastien Bougleux (1) , Luc Brun (1) , Olivier Lézoray (1)

1 Equipe Image - Laboratoire GREYC - UMR6072

Convolutional neural networks (CNN) have deeply impacted the field of machine learning. These networks, designed to process objects with a fixed topology, can readily be applied to images, videos and sounds but cannot be easily extended to structures with an arbitrary topology such as graphs. Examples of applications of machine learning to graphs include the prediction of the properties molecular graphs, or the classification of 3D meshes. Within the chemical graphs framework, we propose a method to extend networks based on a fixed topology to input graphs with an arbitrary topology. We also propose an enriched feature vector attached to each node of a chemical graph and a new layer interfacing graphs with arbitrary topologies with a full connected layer.

Keywords: Graph-CNNs; graph classification; graph edit distance; chemical graphs

Domains: Computer Science [cs]; Computer Vision and Pattern Recognition [cs.CV]

Évariste Daller, Sébastien Bougleux, Luc Brun, Olivier Lézoray. Local Patterns and Supergraph for Chemical Graph Classification with Convolutional Networks. Structural, Syntactic, and Statistical Pattern Recognition - Joint IAPR International Workshop 2018, Aug 2018, Pékin, China. ⟨hal-01865180⟩