npj Computational Materials • Vol 8 • No 1
Explainable machine learning in materials science
September 2022 • Xiaoting Zhong, Brian Gallagher, Shusen Liu, Bhavya Kailkhura, Anna M. Hiszpanski, T. Yong-Jin Han
Abstract Machine learning models are increasingly used in materials studies because of their exceptional accuracy. However, the most accurate machine learning models are usually difficult to explain. Remedies to this problem lie in explainable artificial intelligence (XAI), an emerging research field that addresses the explainability of complicated machine learning models like deep neural networks (DNNs). This article attempts to provide an entry point to XAI for materials scientists. Concepts are defined to clari…