Local Patterns and Supergraph for Chemical Graph Classification with Convolutional Networks

Évariste Daller 1 Sébastien Bougleux 1 Luc Brun 1 Olivier Lézoray 1
1 Equipe Image - Laboratoire GREYC - UMR6072
GREYC - Groupe de Recherche en Informatique, Image, Automatique et Instrumentation de Caen
Abstract : 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.
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Structural, Syntactic, and Statistical Pattern Recognition - Joint IAPR International Workshop 2018, Aug 2018, Pékin, China. Structural, Syntactic, and Statistical Pattern Recognition Joint IAPR International Workshop, S+SSPR 2018, Beijing, China, August 17–19, 2018, Proceedings
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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. Structural, Syntactic, and Statistical Pattern Recognition Joint IAPR International Workshop, S+SSPR 2018, Beijing, China, August 17–19, 2018, Proceedings. 〈hal-01865180〉

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