research
Molecules Became Valid by Grammar Construction
Higher-order production rules captured rings while remaining compatible with ordinary sequence models.
Summary
Higher-order production rules captured rings while remaining compatible with ordinary sequence models.
Higher-order Grammar Representation lifts molecules into combinatorial complexes and serializes them as context-free production rules. On the new ring-enriched RingDiv benchmark and five generation tests, the authors report 100 percent validity by construction and leading distributional alignment; its foundation model also led mean AUC across seven MoleculeNet benchmarks under probing and full fine-tuning. The representation's advantage is benchmarked against the selected baselines and does not itself establish chemical usefulness or synthesizability.
Why it matters
Higher-order production rules captured rings while remaining compatible with ordinary sequence models.
Limits and context
- The representation's advantage is benchmarked against the selected baselines and does not itself establish chemical usefulness or synthesizability.
Key claims
Higher-order production rules captured rings while remaining compatible with ordinary sequence models.
Qualification: The representation's advantage is benchmarked against the selected baselines and does not itself establish chemical usefulness or synthesizability.
Evidence: source-2026-10-02-011
Sources
- arXiv preprint 2610.02186arXiv · primary research
Corrections
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