Accelerating computational materials discovery with artificial intelligence and cloud high-performance computing: from large-scale screening to experimental validation
8 January 2024
Dan Thien Nguyen,
Shannon J. Lee,
Nathan A. Baker,
Ajay S. Karakoti,
Karl T. Mueller,
Brian A. Bilodeau,
Combined AI models and cloud HPC to screen 32 million candidates
Focused on discovering new solid electrolytes for batteries
Experimentally validated top candidates, the NaxLi3−xYCl6 series
Showcased integration of AI and HPC for accelerated discovery
AI-accelerated discovery of solid electrolytes
This study demonstrates an end-to-end workflow combining AI models and cloud computing to rapidly navigate over 32 million materials candidates. It focuses the search on solid electrolytes for batteries, identifying 18 promising candidates and experimentally validating the top hits.
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