Higher-Order Molecular Grammars for Generative and Foundation Models in Chemistry

Excerpt

arXiv:2610.02186v1 Announce Type: new Abstract: Molecular learning models are strongly shaped by their underlying representations. Yet standard sequential and graph formalisms struggle to explicitly encode higher-order topology, such as ring systems and recurring motifs. Existing higher-order representations can capture these structures directly, but they are often computationally demanding and difficult to decode into valid molecules. Here, we introduce Higher-order Grammar Representation (HGR)