AI framework could speed battery, combustion and materials research by automating simulations

Computers have made it easier than ever before to design the perfect material for a given problem: Scientists can create a virtual version and simulate how that material will behave. Building these atomically precise simulations, however, typically requires deep expertise in computational chemistry. At the U.S. Department of Energy's (DOE) Argonne National Laboratory, researchers have developed a kind of shortcut, streamlining scientific workflows using artificial intelligence (AI).