Engineering Commons^™

Accelerating Training Of Mlips Through Small-Cell Training, Jason A. Meziere, Yu Luo, Yi Xia, Laurent Karim Béland, Mark R. Daymond

Mechanical and Materials Engineering Faculty Publications and Presentations

While machine-learned interatomic potentials have become a mainstay for modeling materials, designing training sets that lead to robust potentials is challenging. Automated methods, such as active learning and on-the-fly learning, construct reliable training sets, but these processes can be resource-intensive. Current training approaches often use density functional theory (DFT) calculations that have the same cell size as the simulations that the potential is explicitly trained to model. Here, we demonstrate an easy-to-implement small-cell training protocol and use it to model the Zr-H system. This training leads to a potential that accurately predicts known stable Zr-H phases and reproduces the α-β …

When Less Is More: How Increasing The Complexity Of Machine Learning Strategies For Geothermal Energy Assessments May Not Lead Toward Better Estimates, Stanley P. Mordensky, John Lipor, Jacob Deangelo, Erick R. Burns, Cary R. Lindsey

Electrical and Computer Engineering Faculty Publications and Presentations

Previous moderate- and high-temperature geothermal resource assessments of the western United States utilized data-driven methods and expert decisions to estimate resource favorability. Although expert decisions can add confidence to the modeling process by ensuring reasonable models are employed, expert decisions also introduce human and, thereby, model bias. This bias can present a source of error that reduces the predictive performance of the models and confidence in the resulting resource estimates.

Our study aims to develop robust data-driven methods with the goals of reducing bias and improving predictive ability. We present and compare nine favorability maps for geothermal resources in the …