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Artificial Intelligence for Materials Discovery

By Don Monroe
Communications of the ACM, April 2023, Vol. 66 No. 4, Pages 9-11
10.1145/3583080
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3D chemical compounds floating in space, illustration — Credit: Andrew Ostrovsky

The software-driven successes of deep learning have been profound, but the real world is made of materials. Researchers are turning to artificial intelligence (AI) to help find new materials to provide better electronics and transportation, and the energy to run them.

Despite its undeniable power, however, "Machine learning, especially the deep learning revolution, relies heavily on large amounts of data," said Carla Gomes, a computer scientist at Cornell University. "This is not how science works,” she said. "The key next step is for us to incorporate more and more reasoning capabilities and combine these vast amounts of data with reasoning capabilities."

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