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ChemicHull: an online tool for determining extremal chemical graphs of maximum degree at most 3 for any degree-based topological indices
Sébastien Bonte, Gauvain Devillez, Valentin Dusollier +3
Topological indices are graph-theoretic descriptors that play a crucial role in mathematical chemistry, capturing the structural characteristics of molecules and enabling the predi…
Neural Logic Networks for Interpretable Classification
Vincent Perreault, Katsumi Inoue, Richard Labib +1
Traditional neural networks have an impressive classification performance, but what they learn cannot be inspected, verified or extracted. Neural Logic Networks on the other hand h…
Complete polyhedral description of chemical graphs of maximum degree at most 3
Valentin Dusollier, Sébastien Bonte, Gauvain Devillez +3
Chemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds. A degree-based topological index is a molec…
Extremal chemical graphs of maximum degree at most 3 for 33 degree-based topological indices
Sébastien Bonte, Gauvain Devillez, Valentin Dusollier +2
We consider chemical graphs that are defined as connected graphs of maximum degree at most 3. We characterize the extremal graphs, meaning those that maximize or minimize 33 degree…