Microsoft uses AI to screen over 32 million electrolyte compounds, resulting in a 70% reduction in lithium

Microsoft's Quantum Team announced that they're using AI to discover and synthesize new battery electrolyte materials, accelerating materials discovery at an exponential pace.

The team screened over 32 million potential electrolyte materials, and with the help of the Azure Quantum Elements tool, they landed on a blend of sodium, lithium, yttrium, and chloride, which uses about 70% less lithium than traditional compounds.

Using Microsoft's machine learning pipeline, combined with the physics-based models of molecular dynamics, they're reporting an upcoming exponential acceleration in materials research.

Here's how they did it:

They partnered with Pacific Northwest National Laboratory (PNNL), and used Microsoft's Azure Quantum Elements tool to map over 32 million possible candidates — generated by swapping different elements into existing electrolyte structures — and used a combination of AI techniques to filter the materials based on their properties.

First, they screened by stability, which whittled down the candidates to about 500,000 in just a few hours.

The team then selected nine other criteria and used AI to sequentially apply them, sorting the candidates by their electronic properties, cost, and strength to narrow the pool to 18 finalists, which took about 80 computer hours. They report that this would typically take 20 years to screen through all of these experiments.

The researchers synthesized a series of these final materials which contained lithium, sodium, the rare earth element yttrium, and chloride ions in varying proportions. Interestingly, this mixture of lithium and sodium allows the material to conduct both types of ions — something previously believed impossible — and could also work in sodium-ion batteries. In particular, one of the high-sodium variants contained 70% less lithium than a conventional battery, which could drastically reduce the price and environmental impact of these batteries in the future.