Machine‐Learning Microstructure for Inverse Material Design

Metallurgy and material design have thousands of years’ history and have played a critical role in the civilization process of humankind. The traditional trial‐and‐error method has been unprecedentedly challenged in the modern era when the number of components and phases in novel alloys keeps increasing, with high‐entropy alloys as the representative. New opportunities emerge for alloy design in the artificial intelligence era. Here, a successful machine‐learning (ML) method has been developed to identify the microstructure images with eye‐challenging morphology for a number of martensitic and ferritic steels. Assisted by it, a new neural‐network method is proposed for the inverse design of alloys with 20 components, which can accelerate the design process based on microstructure. The method is also readily applied to other material systems given sufficient microstructure images. This work lays the foundation for inverse alloy design based on microstructure images with extremely similar features.