Physical Sciences and Mathematics Commons^™

Machine Learning To Discover And Optimize Materials, Conrad Waldhar Rosenbrock

Theses and Dissertations

For centuries, scientists have dreamed of creating materials by design. Rather than discovery by accident, bespoke materials could be tailored to fulfill specific technological needs. Quantum theory and computational methods are essentially equal to the task, and computational power is the new bottleneck. Machine learning has the potential to solve that problem by approximating material behavior at multiple length scales. A full end-to-end solution must allow us to approximate the quantum mechanics, microstructure and engineering tasks well enough to be predictive in the real world. In this dissertation, I present algorithms and methodology to address some of these problems at …