research
A Spectrum Guides Three Rounds of Bond Edits
GEMS preserves molecular formula and valence while searching nearby isomers from imperfect initial candidates.
Summary
GEMS preserves molecular formula and valence while searching nearby isomers from imperfect initial candidates.
GEMS scores valid two-switch bond edits using a spectrum-derived fingerprint and searches from several candidate structures. With the true structure excluded from initialization, three edit rounds reached reported top-one accuracy near 30 percent on two benchmarks and substantially reduced runtime relative to the authors' FRIGID run. Exact-fingerprint experiments showed that spectrum-to-fingerprint prediction remains a bottleneck. The method narrows molecular identification search; it does not replace experimental confirmation.
Why it matters
GEMS preserves molecular formula and valence while searching nearby isomers from imperfect initial candidates.
Limits and context
- The method narrows molecular identification search; it does not replace experimental confirmation.
Key claims
GEMS preserves molecular formula and valence while searching nearby isomers from imperfect initial candidates.
Qualification: The method narrows molecular identification search; it does not replace experimental confirmation.
Evidence: source-2026-10-19-021
Sources
- arXiv preprint 2610.23617, original v1arXiv · primary research
Corrections
No corrections have been recorded for this story.