Scientists use machine learning to accelerate materials discovery

Materials — we use them, wear them, eat them and create them. Sometimes we invent them by accident, like with Silly Putty. But far more often, making useful materials is a tedious and expensive process of trial and error.

Scientists at the U.S. Department of Energy’s (DOE) Argonne National Laboratory have recently demonstrated an automated process for identifying and exploring promising new materials by combining machine learning (ML) — a type of artificial intelligence — and high performance computing. The new approach could help accelerate the discovery and design of useful materials.

Using the single element carbon as a prototype, the algorithm predicted the ways in which atoms order themselves under a wide range of temperatures and pressures to make up different substances. From there, it constructed a series of what scientists call phase diagrams — a kind of map that helps guide their search for new and useful states of matter.

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