Quantum Annealers for Chemical Space Exploration

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Materials Science

Computational Physics

Quantum Annealers for Chemical Space Exploration

Accelerated chemical space search using a quantum-inspired cluster expansion approach

We show that by combining cluster expansion with a quantum-inspired superposition technique, we can leverage quantumannealers in chemical space exploration for the first time.

This approach enables us to accelerate the search of materials with desirable properties 20times faster over the metropolis algorithm, with an increase in accelerationfactor up to 150 for large systems.

Levering this, we search chemical space and find a promising previously unexplored chemical family of.

The best catalyst in this chemical family show a mass activity 8 times higherthan state-of-art and maintain performance for 180 hours while operating at in acidic 0.5m electrolyte.

Authors

Hitarth Choubisa, Jehad Abed, Douglas Mendoza, Zhenpeng Yao, Ziyun Wang, Brandon Sutherland, Alán Aspuru-Guzik, Edward H Sargent

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