Machine Learning-Based Experimental Design in Materials Science

In materials design and discovery processes, optimal experimental design (OED) algorithms are getting more popular. OED is often modeled as an optimization of a black-box function. In this chapter, we introduce two machine learning-based approaches for OED: Bayesian optimization (BO) and Monte Carlo tree search (MCTS). BO is based on a relatively complex machine learning model and has been proven effective in a number of materials design problems. MCTS is a simpler and more efficient approach that showed significant success in the computer Go game. We discuss existing OED applications in materials science and discuss future directions.