Can AI Invent New Battery Materials?

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Part of EE Times' Energy Needs a Smarter Approach Special Report

www.eetimes.com/, May. 31, 2023 – 

A new type of battery for electric vehicles (EVs) with longer lifetime, greater capacity to weight ratio and faster charging could revolutionize the EV industry. But with a materials space composed of millions of candidates, each with different properties and failure mechanisms and the potential for different combinations of multiple materials, the design space is absolutely huge. Researchers are turning to AI to help identify new materials, understand material properties and develop new batteries.

Materials database

A team at the University of California, San Diego, has used an AI called M3GNet to predict the properties of synthesized materials and put the information into a database, matterverse.ai. The team is using the database to search for safer and more energy-dense electrode and electrolyte materials for rechargeable lithium-ion (Li-ion) batteries.

M3GNet predicts material properties based on the structure of molecules, analogous to Google DeepMind's protein folding algorithm. M3GNet was trained on a huge database of energies, forces and stresses of existing materials called the Materials Project. The data is used to predict the energies and forces in new combinations of atoms.

The team also used the inorganic crystal structure database (ICSD), which contains thousands of prototype materials, as a starting point. They substituted atoms for different elements to create 31 million potential new materials, of which they think around 1.8 million will be stable enough to be created in real life.

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