arXiv:2606.20753physics.chem-phcs.AI2026-06

AI驱动的聚合物材料自主发现,实现从设计到验证的闭环创新。

Empowering Polymeric Materials Discovery by Artificial Intelligence

  • 构建数据、模拟、实验与推理联动的自迭代发现系统。
  • 通过反馈循环实现材料设计、实验与模型的持续优化。
  • 适合材料研发、智能制造领域研究者快速切入新范式。

聚合物材料支撑能源存储、微电子、医疗和可持续制造等现代技术,但其理性设计极为困难,因性能由分子组成、链结构、加工历史及多尺度结构演化间的复杂相互作用决定。传统研究依赖耗时实验与零散建模,限制了机制理解与创新效率。近年来,数据基础设施、机器学习、大模型与实验室自动化的发展正推动聚合物研究变革。聚合物数据库、预测模型、AI代理与自动实验平台正融合为互联的发现生态系统。核心挑战已从提升预测精度转向实现可靠决策、自适应学习与计算-实验-科学推理的无缝集成。我们提出,聚合物科学正进入自主发现时代:数据、仿真、推理与实验在自我改进的反馈回路中持续生成假设、设计材料、执行实验并优化模型。该系统整合分子设计、工艺优化、实验验证与工业转化,建立更可预测、可重复、可扩展的聚合物创新范式,根本性改变研究方式。

原文摘要 · Abstract (English)

Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionally challenging because material performance emerges from complex interactions among molecular composition, chain architecture, processing history and hierarchical structural evolution across multiple length and time scales. Consequently, polymer research has long relied on labor-intensive experimentation and fragmented modeling approaches, limiting both mechanistic understanding and innovation efficiency. Recent advances in data infrastructure, machine learning, large artificial intelligence (AI) models and laboratory automation are beginning to reshape this landscape. Rather than functioning as isolated tools, polymer databases, predictive models, AI agents and automated laboratories are increasingly converging into interconnected discovery ecosystems. As a result, the central challenge is shifting from improving predictive accuracy alone to enabling reliable decision-making, adaptive learning and seamless integration across computation, experimentation and scientific reasoning. We argue that polymer science is entering an era of autonomous discovery, in which data, simulation, reasoning and experimentation operate within self-improving feedback loops that continuously generate hypotheses, design materials, execute experiments and refine predictive models. By unifying molecular design, process optimization, experimental validation and industrial translation, such autonomous ecosystems establish a more predictive, reproducible and scalable paradigm for polymer innovation, fundamentally transforming how polymer research is conducted.

材料发现AI驱动自主科研

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。