AI辅助网状框架材料合成OA

AI-assisted synthesis in reticular framework materials

中文摘要英文摘要

网状框架材料凭借其可精确调控的结构和多样化的功能特性,已在能源存储、药物递送及环境修复等领域展现出广泛的应用潜力.然而,其复杂的合成途径和高度多样的结构特征对理性设计与规模化制备构成了巨大挑战.近年来,尤其是基于Transformer架构和大型语言模型的人工智能(AI)技术,正通过大规模数据挖掘、材料性质精准预测以及智能化实验设计指导,促成网状化学的研究范式革新.本文综述了AI在网状框架材料发现与合成领域所带来的变革性影响,重点阐明了其在结构设计、性能预测与合成条件优化等环节中的关键作用.进一步将AI与自动化实验平台深度集成,构建可实现自动实验方案生成、合成参数自适应调控以及结果实时反馈与迭代优化的自动实验室,正在重塑研究的组织方式与技术路径.这一系列发展不仅加速了网状框架材料发现进程,提升了实验可重复性,还极大拓展了网状框架材料的可设计空间.AI与实验室自动化的深度耦合,将持续推动网状框架材料发现与合成走向更加智能、高效且具有更强预测力与创新驱动能力的新时代.

Reticular framework materials,distinguished by their precisely engineered architectures and highly tailorable functional environments,have emerged as a versatile platform for applications in energy storage,drug delivery,and environmental remediation.However,the complexity of their synthetic routes and the vast diversity of accessible topologies and compositions still pose substantial obstacles to rational design and large-scale production.In recent years,artificial intelligence(AI),in particular transformer-based models and large language models,has begun to transform reticular chemistry by enabling large-scale data mining,accurate prediction of materials properties,and algorithmic guidance for experimental design.This review summarizes the disruptive impact of AI on the discovery and synthesis of reticular framework materials,with a focus on its roles in structural design,performance prediction,and optimization of synthetic conditions.We further discuss the deep integration of AI with automated experimental platforms to build autonomous laboratories capable of generating experimental protocols,adaptively adjusting reaction parameters,and iteratively refining conditions based on real-time feedback.These developments not only accelerate the discovery cycle and improve experimental reproducibility,but also greatly expand the accessible design space of reticular frameworks.The close coupling between AI methodologies and laboratory automation is expected to steer the field toward a new research paradigm that is more intelligent,efficient,and predictive,and that enables genuinely innovation-driven discovery and synthesis.

任锐琴;赵智豪

陕西师范大学化学化工学院,应用表面与胶体化学教育部重点实验室,陕西省新概念传感器与分子材料研究院,陕西 西安 710119陕西师范大学化学化工学院,应用表面与胶体化学教育部重点实验室,陕西省新概念传感器与分子材料研究院,陕西 西安 710119

化学化工

人工智能网状化学机器学习大语言模型

artificial intelligencereticular chemistrymachine learninglarge language models

《首都师范大学学报(自然科学版)》 2026 (3)

49-60,12

陕西师范大学中央高校基本科研业务费自由探索项目(GK202506033)

10.19789/j.1004-9398.2026.03.004

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