Resolve exact edit distances when no path is recovered

Determine the exact edit distance between a starting molecular isomer and the accepted target connectivity when exhaustive searches through the certified shorter depths and the verified three-step procedure recover no valid path, rather than leaving the distance unresolved.

Background

The paper distinguishes an observed recovery depth from a certified shortest-path distance in the molecular isomer graph. A finite-beam search may fail to recover a target even when a valid path exists, and the target-side filtering procedure may miss paths ending at other structures with the same accepted InChIKey14 connectivity.

Consequently, when no verified path is found, the authors can establish only a lower bound on the distance. The exact distance between the starting isomer and the target connectivity remains unresolved, leaving an open computational characterization problem for the isomer graph.

References

When no verified path is found, the lower bound remains three and the exact distance is unresolved.

— GEMS: Molecular Structure Elucidation as Learned Search over Isomer Graphs  (2610.23617 - Acikalin et al., 16 Oct 2026) in Appendix I.3, subsection “Witnessed paths and certified distances”