聚合物信息学:人工智能驱动的构效关系建模与材料设计综述

Polymer Informatics: AI-driven structure-property modelling and material design-A Review

  • 摘要: 聚合物材料由基础元素构成,但由于原子层面不同的连接方式、链堆积行为以及多样的形态特征,聚合物材料在微观和宏观尺度上展现出显著的结构多样性。聚合物材料的广谱化学结构为特定应用场景下的性能设计带来了巨大的潜力,但同时也使得传统的实验方法和计算技术在探索高维聚合物空间时变得效率低下。因此,聚合物材料科学领域正经历着由数据驱动信息学方法引发的重大变革。这一变革标志着聚合物材料的研究范式由“经验试错”和“跟踪仿制”转变为更具预测性、高效性和协作性的方向发展。本文系统综述了近年来人工智能引导的信息学技术在聚合物科学领域的研究进展与应用。通过分析近三年的代表性文献,从聚合物单体表示方法、数据增强与迁移学习、聚合物性能预测及逆向设计、大语言模型的应用及模型可解释性等多个维度,梳理了聚合物信息学的研究现状。重点探讨了图神经网络、Transformer架构、多模态学习等前沿技术在解决聚合物材料高质量标注数据稀缺、拓扑结构复杂等挑战中的创新解决方案。最后,本文展望了该领域未来的重点研究方向,包括聚合物数据标准化、耦合物理化学过程建模、多尺度建模、生成式人工智能及应用导向的材料设计,以期为相关领域的研究人员提供全面的参考和有益的启示。

     

    Abstract: Polymer materials, composed of fundamental elements such as carbon, hydrogen, oxygen, and nitrogen, exhibit remarkable structural diversity spanning from molecular to macroscopic scales, primarily due to variations in atomic connectivity patterns (including linear, branched, or crosslinked architectures), chain packing arrangements ( crystalline, semi-crystalline, or amorphous phases), and morphological features (such as porosity, surface roughness, and phase-separated domains). While this extensive chemical diversity provides tremendous opportunities for designing materials with precisely tailored mechanical properties, thermal characteristics, and electrical performance, it simultaneously creates significant challenges for conventional experimental characterization techniques and computational modeling approaches (such as molecular dynamics simulations and density functional theory calculations), making them inefficient for exploring the vast, high-dimensional chemical space of possible polymer structures that could number in the millions when considering all possible monomer combinations and architectural variations. This fundamental limitation has catalyzed a paradigm shift in polymer science toward data-driven informatics approaches, marking a decisive transition from traditional empirical trial-and-error methodologies, which often require months or years of iterative experimentation, to more predictive, efficient, and collaborative research frameworks powered by artificial intelligence (AI) and machine learning (ML) technologies that can rapidly screen potential candidates and identify promising material formulations in a fraction of the time. This comprehensive review systematically examines recent groundbreaking advances in AI-guided polymer informatics by analyzing representative literature published over the past three years, synthesizing the current state of the field across several critical dimensions: advanced monomer representation methods, including SMILES/BigSMILES strings for linear notation, graph-based encodings for topological relationships, and 3D representations for morphological features, data augmentation techniques and transfer learning strategies, accurate polymer property prediction models and inverse design algorithms, emerging applications of large language models (LLMs) for polymer literature mining and knowledge extraction, and crucial developments in model interpretability tools that help researchers understand and trust the AI's decision-making process. The review places particular emphasis on discussing cutting-edge computational technologies that are revolutionizing the field, such as graph neural networks (GNNs) for effectively capturing complex topological relationships between monomer units, Transformer architectures for processing sequential polymer representations and identifying critical structural motifs, and multimodal learning frameworks for integrating diverse data types, all of which provide innovative solutions to persistent challenges like the scarcity of high-quality labeled experimental date and the inherent complexity of polymer topological structures. These advanced computational methods are being implemented through user-friendly platforms and cloud-based services that make them accessible to researchers without extensive programming expertise, while maintaining rigorous validation protocols to ensure scientific reliability. Looking toward the future, the paper outlines several key research priorities that will shape the next generation of polymer informatics, including the development of standardized polymer data formats and repositories, advanced coupled physicochemical process modeling techniques, robust multiscale modeling frameworks, novel applications of generative artificial intelligence for materials discover, and application-oriented material design strategies, aiming at providing researchers across academia and industry with comprehensive reference resources and actionable insights to accelerate innovation in polymer science and engineering. The integration of these advanced computational approaches with experimental validation is creating unprecedented opportunities for accelerated materials discovery.

     

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