Accelerated search for materials with targeted properties by adaptive design : Nature Communications : Nature Publishing Group

Prior knowledge, including data from previous experiments and physical models, and relevant features are used to describe the materials. This information is used within a machine learning framework to make predictions that include error estimates. The results are used by an experimental design tool (for example, Global optimization) that suggests new experiments (synthesis and characterization) performed in this work, with the dual goals of model improvement and materials discovery. The results feed into a database, which provides input for the next iteration of the design loop. The green arrows represent the step-wise approach of the state-of-art using experiments or calculations, although few studies have demonstrated feedback.