Data Methods, Emulators, and Material Properties

PI: E Bruce Pitman

Co-PIs: Yingjie Gao, Krishna Rajan, Scott Broderick

new alloys on a volcano plot.

A volcano plot suggesting possible new alloys.

A Gaussian Process regression of adsorption energy.

A Gaussian Process regression of adsorption energy, as a function of the principal isomap coordinates.

abstract

Data informatics methods can aid scientists in discovering and rapidly identifying pathways for materials discovery. Integrating statistical and geometric methods together with computational simulations, these methods can guide experimental strategies, providing robust interpretations of results, and guiding further experimentation.

funding source

various sources