arXiv:2603.13744cond-mat.mtrl-scics.AI2026-03

用AI重构材料科学四面体,推动数据驱动研究新范式。

Research Paradigm of Materials Science Tetrahedra with Artificial Intelligence

  • 提出AI赋能的物质-数据-模型-潜力-智能体新四面体
  • 构建数据-架构-编码-优化-推理的AI研究新框架
  • 为材料发现与智能科研提供可落地的范式参考

经典材料四面体(结构-性能-加工-表征)是材料科学的核心研究范式,指导实验、建模与理论,显著促进知识积累与功能材料发现。近年来,人工智能技术兴起,但如何有效融合AI与自然科学仍是重大挑战。本文在分析现有范式局限的基础上,提出两个新研究框架:一是以‘物质-数据-模型-潜力-智能体’为核心的AI赋能材料科学四面体;二是以‘数据-架构-编码-优化-推理’为核心的AI研究四面体。系统阐述了各要素内涵及内在联系,旨在推动科学思维革新与技术进步。强调在追求AI+科学热潮的同时,需理性界定可解的科学问题,以更高效驾驭AI能力。

原文摘要 · Abstract (English)

The classical material tetrahedron that represents the Structure-Property-Processing-Performance-Characterization relationship is the most important research paradigm in materials science so far. It has served as a protocol to guide experiments, modeling, and theory to uncover hidden relationships between various aspects of a certain material. This substantially facilitates knowledge accumulation and material discovery with desired functionalities to realize versatile applications. In recent years, with the advent of artificial intelligence (AI) techniques, the attention of AI towards scientific research is soaring. The trials of implementing AI in various disciplines are endless, with great potential to revolutionize the research diagram. Despite the success in natural language processing and computer vision, how to effectively integrate AI with natural science is still a grand challenge, bearing in mind their fundamental differences. Inspired by these observations and limitations, we delve into the current research paradigm dictated by the classical material tetrahedron and propose two new paradigms to stimulate data-driven and AI-augmented research. One tetrahedron focuses on AI for materials science by considering the Matter-Data-Model-Potential-Agent diagram. The other demonstrates AI research by discussing Data-Architecture-Encoding-Optimization-Inference relationships. The crucial ingredients of these frameworks and their connections are discussed, which will likely motivate both scientific thinking refinement and technology advancement. Despite the widespread enthusiasm for chasing AI for science, we must analyze issues rationally to come up with well-defined, resolvable scientific problems in order to better master the power of AI.

材料科学AI研究范式创新

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