HGR enables sequence models to generate chemically valid molecules with perfect validity while capturing complex molecular topology, achieving top performance on generation and property prediction tasks without the computational cost of explicit higher-order encodings.
This paper introduces Higher-order Grammar Representation (HGR), a new way to represent molecules that captures complex structural features like ring systems by converting them into sequences of grammar rules. Unlike existing methods that struggle with computational overhead, HGR makes these structures compatible with standard sequence models while guaranteeing valid molecules.