让大模型在材料发现中遵守物理因果,避免只依赖局部证据
ARIA: A Causal-Aware Framework for Rescuing LLM Reasoning in Trustworthy Materials Discovery

- 通过三阶段机制引导推理:直接因果、物理启发类比、参数回退
- 在二维材料预测任务中超越基线模型,提升可解释性与可信度
- 适合需要物理可信性的材料设计与AI辅助科研人员
生成模型已革新材料发现流程,但常违背物理因果。分析基于文献知识图谱增强的大语言模型后,我们发现一种名为上下文隧道的现象:模型过度依赖狭窄检索证据,抑制全局物理推理。为此提出ARIA框架,以机制完备性为条件控制知识使用。ARIA采用三级流水线:(i) 当完整的工艺-结构-性能(PSP)证据链存在时进行直接因果推理;(ii) 针对稀疏或新颖材料系统,采用物理信息引导的类比迁移;(iii) 外部证据不全时启用显式参数回退。作为概念验证,构建了包含2,839条从同行评审文献中提取的PSP关系的知识图谱,并在二维材料的正向预测与逆向设计任务上评估ARIA。结果表明,ARIA有效缓解上下文隧道问题,优于未增强及朴素知识图谱增强基线,在引入在线文献搜索进行证据扩展时进一步提升。关键的是,ARIA能生成可审计的因果路径,支持物理可信的AI辅助材料发现。
原文摘要 · Abstract (English)
Generative models have revolutionized the process of materials discovery, yet they often fail to satisfy underlying physical causality. Through an analysis of Large Language Models (LLMs) augmented with knowledge graphs derived from current literature, we uncover a phenomenon termed contextual tunneling, where models "over-anchor" on narrow, retrieved evidence while suppressing global physical reasoning. To address this problem, we introduce ARIA, a causal-aware framework that conditions knowledge use on mechanistic completeness. ARIA routes each query through a three-tier cascade: (i) direct causal reasoning when complete evidence chains of Process-Structure-Property (PSP) are available, (ii) physics-informed analogical transfer for sparse or novel material systems, and (iii) explicit parametric fallback when external evidence is incomplete. As a proof of concept, we construct a Knowledge Graph (KG) containing 2,839 extracted PSP relations from peer-reviewed articles in the materials literature and evaluate ARIA on forward prediction and inverse design tasks for two-dimensional (2D) materials. ARIA mitigates contextual tunneling, improves over unaugmented and naive KG-augmented baselines, and provides further gains when an online literature search is used for evidence enrichment. Crucially, ARIA produces auditable causal traces, enabling physically grounded and trustworthy AI-assisted materials discovery.
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