“You can proceed by trial and error to make a material,” Nguyen says. “You can make a whole bunch of them and hope for the best, and maybe one out of twenty works or has interesting properties; however, we worked with a professor at California State Northridge, Gang Lu, who used AI to select building blocks and do calculations to get a rough idea of how to proceed, given the energy level and properties we were aiming for.”
https://www.nanowerk.com/nanotechnology-news2/newsid=60945.php
Nanowerk
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Northridge