构建能自主规划与学习的智能体,加速新材料发现
Towards Agentic Intelligence for Materials Science
- 以任务闭环为视角,整合数据、训练到智能体交互全流程
- 强调上游设计与实验成功间的因果对齐,提升实际发现效率
- 适合关注材料智能发现的跨学科研究者与开发者
人工智能与材料科学的融合带来变革机遇,但真正加速发现需从孤立任务模型转向具备规划、行动与学习能力的智能体系统。本文提出一种以流程为中心的综合框架,涵盖语料构建、预训练、领域适配、指令微调,直至与模拟和实验平台交互的目标导向智能体。不同于以往综述,本工作将全过程视为可优化的端到端系统,以真实发现成果为目标而非代理指标。通过建立跨领域术语、评估标准与流程阶段的统一参考框架,本文从AI角度分析大模型在模式识别、预测分析及文献挖掘中的优势;从材料科学角度,展示其在材料设计、工艺优化与计算工作流加速中的应用,尤其结合密度泛函理论(DFT)与机器人实验室等外部工具。最后,对比被动响应与主动智能体设计,梳理现有贡献并倡导具备长期目标、记忆与工具使用能力的自主系统。本综述勾勒出迈向安全、自主的大型语言模型智能体以发现新功能材料的实践路径。
原文摘要 · Abstract (English)
The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.
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