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arXiv · 2603.13744

Research Paradigm of Materials Science Tetrahedra with Artificial Intelligence

Shiyun Zhang·Yibo Yao·Haoquan Long·Dingwen Tao·Guangming Tan·Wei-Hua Wang·Yuan-Chao Hu
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Abstract

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.

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Shiyun Zhang, Yibo Yao, Haoquan Long, Dingwen Tao, Guangming Tan, Wei-Hua Wang, Yuan-Chao Hu. 2026-03-14. Research Paradigm of Materials Science Tetrahedra with Artificial Intelligence. https://arxiv.org/abs/2603.13744

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