用自然语言处理材料合成路径,让AI能自动设计复杂制备流程。
Language-Native Materials Processing Design by Lightly Structured Text Database and Reasoning Large Language Model
- 将材料合成文本转为可计算知识库,支持语义检索与参数筛选。
- 三轮迭代即生成高质量氮化硼纳米片制备方案,性能达标。
- 适合材料研发人员快速优化多步骤合成流程,减少试错时间。
材料合成过程主要以论文、协议和实验记录中的叙述性文本形式存在,难以被传统数据驱动优化框架利用。对于硼氮烷纳米片(BNNS)这类依赖路径选择的多阶段复杂合成,这一语言原生特性带来显著挑战。本文构建一个轻度结构化的知识底座,保留操作逻辑与因果关系的同时,提取可计算元素用于检索。在此基础上,融合语义匹配、词法搜索与参数感知过滤,实现增强生成的精准合成指导。进一步提出经验增强推理机制,通过多源文本提炼出的迭代优化文本,支持假设生成、失败诊断与协议修订。在BNNS剥离合成任务中验证,系统结合文献证据与实验失败模式,仅经三轮迭代即获得符合目标规格的高性能超薄纳米片制备方案,大幅缩短了以往依赖专家经验的反复试错周期。该框架使AI从文献辅助跃升为可主动规划、适应与加速复杂材料流程的智能体。
原文摘要 · Abstract (English)
Materials synthesis procedures are predominantly documented as narrative text in papers, protocols, and laboratory records, placing them beyond the reach of conventional data-driven optimization frameworks. This language-native character poses a particular challenge for complex, multistage processes such as the preparation of boron nitride nanosheets (BNNS), where outcomes depend on path-dependent choices in exfoliation, functionalization, and functionalization. Here, we recast synthesis planning of the materials as a text reasoning problem enabled by a lightly structured knowledge substrate that preserves the procedural logic and causal contexts while exposing computable elements for retrieval. Built on this representation, our framework combines semantic matching, lexical search, and parameter-aware filtering to support retrieval-augmented generation with more accurate and better-grounded synthesis guidance. We further introduce experience-augmented reasoning, in which iteratively refined text guides distilled from multi-source narratives support hypothesis generation, failure diagnosis, and protocol revision. We validated the framework in the targeted exfoliation of BNNS, a synthesis problem governed by multivariate constraints and limited transferability of literature protocols across laboratory settings. By integrating dispersed literature evidence with experimentally observed failure modes, the system converged within only three iterative rounds on a high-performing protocol that yielded high-quality ultrathin nanosheets meeting the target specifications, substantially shortening what is often a prolonged cycle of expert-led trial-and-error. By enabling language-native reasoning over procedural knowledge, this framework moves AI beyond literature assistance toward active synthesis planning, adaptation and acceleration in complex materials workflows.
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