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Quantum Chemistry
Grounded verification of chemical and materials reasoning: detection is the bottleneck
arXiv
Authors: Can Polat, Mustafa Kurban, Erchin Serpedin, Hasan Kurban
Year
2026
Paper ID
73431
Status
Preprint
Abstract Read
~2 min
Abstract Words
144
Citations
N/A
Abstract
Large language models confabulate chemical objects (molecular formulas, space groups, formation energies) in fluent reasoning traces, concentrated on long-tail entities where confidence is least trustworthy. Deterministic, database-grounded verification can catch and repair such errors without the coverage cost of blanket retrieval; the binding constraint, we find, is detection, not repair. Our tiered verifier extracts each checkable claim, checks it against authoritative databases and physics, and feeds the reference into a gated correction loop. Across four models and 528 condition-pinned prompts, gated correction cuts committed-formula error from 22% to 4% at 3.2times fewer retrievals than blanket augmentation, beating a conversational oracle. Repair succeeds wherever a flag fires (80--97%); the bottleneck is in-loop detection recall. Grounding improves the final answer only when the verifier's scope reaches the deliverable (83% to 90%), and the lift appears only where extractable long-tail error exists: absent on near-ceiling physical constants, large on isotope half-lives (11% to 0%).
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- Large language models confabulate chemical objects (molecular formulas, space groups, formation energies) in fluent reasoning traces, concentrated on long-tail entities where...
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