Maqsood Ayman, Chen Chen, Jacobsson T Jesper
Institute of Photoelectronic Thin Film Devices and Technology, Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin, College of Electronic Information and Optical Engineering, Nankai University, Tianjin, 300350, China.
Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, 581 83, Sweden.
Adv Sci (Weinh). 2024 May;11(19):e2401401. doi: 10.1002/advs.202401401. Epub 2024 Mar 13.
Material science has historically evolved in tandem with advancements in technologies for characterization, synthesis, and computation. Another type of technology to add to this mix is machine learning (ML) and artificial intelligence (AI). Now increasingly sophisticated AI-models are seen that can solve progressively harder problems across a variety of fields. From a material science perspective, it is indisputable that machine learning and artificial intelligence offer a potent toolkit with the potential to substantially accelerate research efforts in areas such as the development and discovery of new functional materials. Less clear is how to best harness this development, what new skill sets will be required, and how it may affect established research practices. In this paper, those question are explored with respect to increasingly more sophisticated ML/AI-approaches. To structure the discussion, a conceptual framework of an AI-ladder is introduced. This AI-ladder ranges from basic data-fitting techniques to more advanced functionalities such as semi-autonomous experimentation, experimental design, knowledge generation, hypothesis formulation, and the orchestration of specialized AI modules as stepping-stones toward general artificial intelligence. This ladder metaphor provides a hierarchical framework for contemplating the opportunities, challenges, and evolving skill sets required to stay competitive in the age of artificial intelligence.
材料科学在历史上一直与表征、合成和计算技术的进步同步发展。机器学习(ML)和人工智能(AI)是加入这一组合的另一类技术。现在可以看到越来越复杂的人工智能模型,它们能够解决各个领域中日益困难的问题。从材料科学的角度来看,机器学习和人工智能提供了一个强大的工具包,有潜力在诸如新型功能材料的开发和发现等领域大幅加速研究工作,这是无可争议的。但如何最好地利用这一发展、需要哪些新技能以及它可能如何影响既定的研究实践,却不太明确。在本文中,将针对日益复杂的机器学习/人工智能方法探讨这些问题。为了构建讨论框架,引入了一个人工智能阶梯的概念框架。这个人工智能阶梯从基本的数据拟合技术到更高级的功能,如半自动实验、实验设计、知识生成、假设形成,以及将专门的人工智能模块编排为通向通用人工智能的垫脚石。这个阶梯隐喻为思考在人工智能时代保持竞争力所需的机遇、挑战和不断发展的技能集提供了一个层次框架。