Sustainable and performant energy materials are critical for carbon neutral mobility, and computational design -- including AI, ML, and simulation -- is being leveraged to accelerate materials discovery. However, moving from computational predictions to experimental realization remains a challenge. In this talk, I highlight research on battery optimization and the design of new materials, projects that integrate computational predictions and experimental feedback. I also discuss the multiscale challenge of energy materials design, where exascale computing may help provide new fundamental scientific insights.
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