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Argonne Researchers develop Next Generation of Batteries with help from AI

Auto News - Published on Mon, 02 Dec 2019

Image Source: EV Battery
Researchers at the US Department of Energy’s Argonne National Laboratory have turned to the power of machine learning and artificial intelligence to dramatically accelerate the process of battery discovery. As described in two new papers, Argonne researchers first created a highly accurate database of roughly 133,000 small organic molecules that could form the basis of battery electrolytes. To do so, they used a computationally intensive model called G4MP2. This collection of molecules, however, represented only a small subset of 166 billion larger molecules that scientists wanted to probe for electrolyte candidates. Because using G4MP2 to resolve each of the 166 billion molecules would have required an impossible amount of computing time and power, the research team used a machine learning algorithm to relate the precisely known structures from the smaller data set to much more coarsely modeled structures from the larger data set.

They used a less computationally taxing modeling framework based on density functional theory, a quantum mechanical modeling framework used to calculate electronic structure in large systems. Density functional theory provides a good approximation of molecular properties, but is less accurate than G4MP2.

Refining the algorithm to better ascertain information about the broader class of organic molecules involved comparing the atomic positions of the molecules computed with the highly accurate G4MP2 versus those analyzed using only density functional theory. By using G4MP2 as a gold standard, the researchers could train the density functional theory model to incorporate a correction factor, improving its accuracy while keeping computational costs down.

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Posted By : Arun Huidrom on Mon, 02 Dec 2019
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