cs.LGJul 19, 2026

Grounded verification of chemical and materials reasoning: detection is the bottleneck

Authors: Can PolatMustafa KurbanErchin SerpedinHasan Kurban

Organizations: Department of Electrical and Computer Engineering, Texas A&M University, College Station, TX, USA · Department of Electrical and Computer Engineering, Texas A&M University at Qatar, Doha, Qatar · Department of Prosthetics and Orthotics, Ankara University, Ankara, Turkey · College of Science and Engineering, Hamad Bin Khalifa University, Doha, Qatar

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 3.2×3.2\times 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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