AI-driven hypergraph network of organic chemistry: network statistics and applications in reaction classification
Vipul Mann, Venkat Venkatasubramanian
Abstract
Generated a hypergraph-based network of organic chemistry where hyperedges represent reactions and nodes represent reactants and products. The statistics of such hypergraph network is reported along with AI applications for predicting reaction class.
Topics & Concepts
HypergraphClass (philosophy)Computer scienceChemistryData miningTheoretical computer scienceArtificial intelligenceMathematicsCombinatoricsComputational Drug Discovery MethodsComplex Network Analysis TechniquesBioinformatics and Genomic Networks