[3E1] [General Session] 13. AI Application

[3E1-04] Molecular Hypergraph Grammar

〇Hiroshi Kajino¹ (1. IBM Research)

Keywords:molecular graph, graph grammar, hyperedge replacement grammar

This paper is concerned with a graph grammar that can be inferred from data and always generates valence-consistent molecular graphs. Our result is that the requirement above can be satisfied by a hyperedge replacement grammar inferred from molecular hypergraphs, which we call a molecular hypergraph grammar (MHG). By substituting MHG for SMILES (a grammar generating a string representation of a molecule) in a generative model of molecules, we can generate novel molecules without decoding errors, which have been one of the common issues when using SMILES.