Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

人工智能时代的材料科学:高通量库构建、机器学习以及从相关性到基础物理的路径

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Abstract

The use of advanced data analytics and applications of statistical and machine learning approaches ('AI') to materials science is experiencing explosive growth recently. In this prospective, we review recent work focusing on generation and application of libraries from both experiment and theoretical tools, across length scales. The available library data both enables classical correlative machine learning, and also opens the pathway for exploration of underlying causative physical behaviors. We highlight the key advances facilitated by this approach, and illustrate how modeling, macroscopic experiments and atomic-scale imaging can be combined to dramatically accelerate understanding and development of new material systems via a statistical physics framework. These developments point towards a data driven future wherein knowledge can be aggregated and used collectively, accelerating the advancement of materials science.

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