While additive manufacturing (AM) has facilitated the production of complex structures, it has also highlighted the immense challenge inherent in identifying the optimum AM structure for a given application. Numerical methods are important tools for optimization, but experiment remains the gold standard for studying nonlinear, but critical, mechanical properties such as toughness. To address the vastness of AM design space and the need for experiment, we develop a Bayesian experimental autonomous researcher (BEAR) that combines Bayesian optimization and high-throughput automated experimentation. In addition to rapidly performing experiments, the BEAR leverages iterative experimentation by selecting experiments based on all available results. Using the BEAR, we explore the toughness of a parametric family of structures and observe an almost 60-fold reduction in the number of experiments needed to identify high-performing structures relative to a grid-based search. These results show the value of machine learning in experimental fields where data are sparse.

Bayesian optimization (BO) has been leveraged for guiding autonomous and high-throughput experiments in materials science. However, few have evaluated the efficiency of BO across a broad range of experimental materials domains. In this work, we quantify the performance of BO with a collection of surrogate model and acquisition function pairs across five diverse experimental materials systems. By defining acceleration and enhancement metrics for materials optimization objectives, we find that surrogate models such as Gaussian Process (GP) with anisotropic kernels and Random Forest (RF) have comparable performance in BO, and both outperform the commonly used GP with isotropic kernels. GP with anisotropic kernels has demonstrated the most robustness, yet RF is a close alternative and warrants more consideration because it is free from distribution assumptions, has smaller time complexity, and requires less effort in initial hyperparameter selection. We also raise awareness about the benefits of using GP with anisotropic kernels in future materials optimization campaigns.

HighlightsSimulation and autonomous experimentation were combined to accelerate research Resilience, which was accurately simulated, was learned in 10 x fewer experiments Simulating related properties, i.e. yield force, accelerated learning toughness Simulation was introduced to an experimental learning loop using transfer learning

No abstract

No abstract