Targeted Materials Discovery using Bayesian Algorithm Execution

Specification of an example experimental goal and translation into an automated data acquisition strategy. a) Visualization of the design space and corresponding measured property space for an example materials system. Samples from the design space map directly to a set of measured properties. The set of all possible design points and measurable properties are shown in blue. The ground-truth target subset of the design space corresponding to the user-goal is shown in orange. b) The next data point is acquired intelligently based on both previously collected measurements and the specific experimental goal.
Specification of an example experimental goal and translation into an automated data acquisition strategy. a) Visualization of the design space and corresponding measured property space for an example materials system. Samples from the design space map directly to a set of measured properties. The set of all possible design points and measurable properties are shown in blue. The ground-truth target subset of the design space corresponding to the user-goal is shown in orange. b) The next data point is acquired intelligently based on both previously collected measurements and the specific experimental goal.

Rapid discovery and synthesis of future materials requires intelligent data acquisition strategies to navigate large design spaces. A popular strategy is Bayesian optimization, which aims to find candidates that maximize material properties; however, materials design often requires finding specific subsets of the design space which meet more complex or specialized goals.

Here, a framework is presented that captures experimental goals through straightforward user-defined filtering algorithms. These algorithms are automatically translated into one of three intelligent, parameter-free, sequential data collection strategies (SwitchBAX, InfoBAX, and MeanBAX), bypassing the time-consuming and difficult process of task-specific acquisition function design. This framework is tailored for typical discrete search spaces involving multiple measured physical properties and short time-horizon decision making.

This approach is demonstrated on datasets for TiO2 nanoparticle synthesis and magnetic materials characterization and show that these methods are significantly more efficient than state-of-the-art approaches. This framework provides a practical solution for navigating the complexities of materials design and helps lay groundwork for the accelerated development of advanced materials.

Designing Materials to Revolutionize and Engineer our Future (DMREF)