arXiv:2601.02424cond-mat.mtrl-scics.AI2026-01

构建百万级纳米晶数据库,实现逆向生成设计。

A large-scale nanocrystal database with aligned synthesis and properties enabling generative inverse design

  • 用大模型从文献提取合成与性质数据,构建对齐数据库。
  • 成功设计出已知与罕见纳米晶的可行合成路径。
  • 发现氟化镁非化学计量比关键参数,实验验证有效。

纳米晶合成长期依赖试错,因制备参数与物化性质间关系复杂。尽管深度学习可支持生成式逆向设计,但高质量、对齐的合成-性质数据集稀缺仍是瓶颈。本文构建了大规模对齐的纳米晶合成-性质(NSP)数据库,包含近16万条数据。通过开发增强型大语言模型NanoExtractor,从文献中自动提取结构化合成路线及其产物性质,经专家验证,其加权平均得分达88%,显著优于专业化学(3%)和通用大模型(38%)。该数据用于训练逆向设计模型NanoDesigner,成功生成了已知PbSe纳米晶及罕见MgF2纳米晶的可行合成路径。尤其发现MgF2纳米晶需采用反直觉的非化学计量比前驱体比例(1:1),实验证明此条件对抑制副产物至关重要。本工作打通了非结构化文献与数据驱动合成之间的鸿沟,建立了人机协同加速纳米晶发现的新范式。

原文摘要 · Abstract (English)

The synthesis of nanocrystals has been highly dependent on trial-and-error, due to the complex correlation between synthesis parameters and physicochemical properties. Although deep learning offers a potential methodology to achieve generative inverse design, it is still hindered by the scarcity of high-quality datasets that align nanocrystal synthesis routes with their properties. Here, we present the construction of a large-scale, aligned Nanocrystal Synthesis-Property (NSP) database and demonstrate its capability for generative inverse design. To extract structured synthesis routes and their corresponding product properties from literature, we develop NanoExtractor, a large language model (LLM) enhanced by well-designed augmentation strategies. NanoExtractor is validated against human experts, achieving a weighted average score of 88% on the test set, significantly outperforming chemistry-specialized (3%) and general-purpose LLMs (38%). The resulting NSP database contains nearly 160,000 aligned entries and serves as training data for our NanoDesigner, an LLM for inverse synthesis design. The generative capability of NanoDesigner is validated through the successful design of viable synthesis routes for both well-established PbSe nanocrystals and rarely reported MgF2 nanocrystals. Notably, the model recommends a counter-intuitive, non-stoichiometric precursor ratio (1:1) for MgF2 nanocrystals, which is experimentally confirmed as critical for suppressing byproducts. Our work bridges the gap between unstructured literature and data-driven synthesis, and also establishes a powerful human-AI collaborative paradigm for accelerating nanocrystal discovery.

纳米晶生成设计大模型逆向合成

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