arXiv:2607.17417cs.LGphysics.chem-ph2026-07

用数据库验证检测化学推理错误,效率比全量检查高3倍

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

  • 分层验证器提取可检验命题,仅在失败时检索参考数据
  • 错误率从22%降至4%,检索次数减少3.2倍
  • 适合需要高可信度的化学与材料发现场景

语言模型正进入化学与材料发现流程,但错误的分子式、晶系或生成能会无声传播至下游决策。这些错误隐藏在流畅的推理链中,集中在罕见长尾实体上,此时模型置信度最低。为每个提示检索参考数据虽能发现问题,但代价高昂。我们证明确定性数据库验证可选择性检测并修复错误,且瓶颈在于检测而非修复。分层验证器提取每个可检验命题,基于权威数据库和物理定律进行检验,仅在检测失败时才检索参考值。在四个模型及五百多个带约束条件的提示下,门控修正将错误公式率从22%降至4%,检索次数仅为全量增强的1/3.2;且在每项答案(无论是否修正)均评分时,优于对话式检索基准。一旦触发警告,修复几乎总能成功;其效果仅在验证范围覆盖且存在长尾错误时体现。可检验命题的低成本验证,是实现化学领域可信机器推理的关键杠杆。

原文摘要 · Abstract (English)

Language models are moving into chemistry and materials discovery workflows, where a wrong molecular formula, space group, or formation energy can silently propagate into downstream decisions. These confabulations hide inside fluent reasoning traces and concentrate on rare, long-tail entities, where model confidence is least trustworthy. Retrieving reference data for every prompt would catch them, but at a heavy coverage and abstention cost. We show that deterministic, database-grounded verification catches and repairs these errors selectively, and that the binding constraint is detection rather than repair. Our tiered verifier extracts each checkable claim, tests it against authoritative databases and physical law, and retrieves a reference value only when a check fails. Across four models and over five hundred prompts with pinned conditions, gated correction cuts the error rate of committed formulas from 22% to 4% with 3.2 times fewer retrievals than blanket augmentation, and it outperforms a conversational retrieval oracle when every answer, corrected or not, is scored. When a flag fires, repair almost always succeeds; the benefit reaches the final answer only where the verifier's scope covers it and where long-tail error exists. Checkable claims, checked cheaply, are a practical lever for trustworthy machine reasoning in chemistry.

化学推理错误检测数据库验证可信AI

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