Higher-Order Grammar Representation lifts molecules to combinatorial complexes for 100% valid generation
CatAstro_Piyush · x · 2026-10-02
A new preprint from Yiming Huang, Jure Leskovec, Tolga Birdal et al. introduces Higher-order Grammar Representation (HGR):
- Core idea: lift molecules to combinatorial complexes and parse each into a compact sequence of production rules under a context-free higher-order grammar, serializing ring systems and recurring motifs so they work with standard sequence models without the overhead of explicit higher-order encodings.
- New benchmark: to counter benchmark bias toward simple ring systems, the authors build RingDiv, a ring-enriched benchmark of 1.18M molecules (with a curated RingDiv300k subset), plus a ring diversity index (RDI).
- Results: HGR-based models guarantee 100% chemical validity by construction, lead on distributional alignment, rank first in FCD on all five generation benchmarks, and improve representation learning.
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