Abstract
Over the last decade, there has been a paradigm shift away from labor-intensive and time-consuming materials discovery methods, and materials exploration through informatics approaches is gaining traction at present. Current approaches are typically centered around the idea of achieving this exploration through high-throughput (HT) experimentation/computation. Such approaches, however, do not account for the practicalities of resource constraints which eventually result in bottlenecks at various stage of the workflow. Regardless of how many bottlenecks are eliminated, the fact that ultimately a human must make decisions about what to do with the acquired information implies that HT frameworks face hard limits that will be extremely difficult to overcome. Recently, this problem has been addressed by framing the materials discovery process as an optimal experiment design problem. In this article, we discuss the need for optimal experiment design, the challenges in it’s implementation and finally discuss some successful examples of materials discovery via experiment design.
Highlights
The beginning of materials research centered around learning how to use the elements and minerals discovered in nature
The results show that the materials queried by the Pure Random Experiment Selection (PRES) policy are randomly dispersed in the objective space, as expected, while the materials queried by the Pure Exploitation Experiment Selection (PEES) policy are clustered in a specific region of the objective space which consists of materials with similar volume fraction values which is anticipated courtesy the true exploitative nature of the policy
More precise estimations and lower uncertainties compared to results obtained from each individual model
Summary
The beginning of materials research centered around learning how to use the elements and minerals discovered in nature. The chief challenge at the time was the separation of the pure metal from the mined ore which lead over time to the science of metallurgy—the foundation of current day materials research. Humans discovered that these pure metals could be combined to form alloys, followed by the principles of heat treatments—advances that shaped history; since the ability to invent new and exploit known techniques to use metals and alloys to forge weapons for sustenance and defense was instrumental in the success, expansion and migration of early civilizations. The desire to harvest materials from nature and use them to improve the quality of life is a uniquely human as well as universal trait
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