Incorporating stereo information within the graph kernel framework

Molecules being often described using a graph representation, graph kernels provide an interesting framework which allows to combine machine learning and graph theory in order to predict molecule's properties. However, some of these properties are induced both by the covalent bound relationships between atoms and by constraints on the relative positioning of these atoms. Graph kernels based solely on the graph representation of a molecule do not encode the relative positioning of atoms and are consequently unable to predict accurately molecule's properties connected with this relative positioning. In this report, ordered structured object are introduced in order to incorporate spatial constraints within the graph kernel framework. The incorporation of this new features within the graph kernel framework allows to predict accurately chiral information hence overcoming the previous limitation.

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Source https://hal.science/hal-00809066
Author Grenier, Pierre-Anthony, Brun, Luc, Villemin, Didier
Maintainer CCSD
Last Updated May 9, 2026, 11:16 (UTC)
Created May 9, 2026, 11:16 (UTC)
Identifier hal-00809066
Language en
Rights https://about.hal.science/hal-authorisation-v1/
contributor Equipe Image - Laboratoire GREYC - UMR6072 ; Groupe de Recherche en Informatique, Image et Instrumentation de Caen (GREYC) ; Université de Caen Normandie (UNICAEN) ; Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN) ; Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN) ; Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN) ; Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)
creator Grenier, Pierre-Anthony
date 2013-04-08T00:00:00
harvest_object_id 3ba1f9a5-3d78-4d07-b549-8b506fd95f4a
harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2025-05-15T00:00:00
set_spec type:REPORT