AI materials discovery now needs to move into the real world

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AI materials discovery now needs to move into the real world

The grand prize will be a room-temperature superconductor, a material that could transform computing and electricity but that has been out of reach of scientists for decades.

Periodic laboratories like Leela Sciences have ambitions beyond designing and creating new materials. It “wants to create an AI scientist” – specifically, one adept in physics. “LLMs have become quite good at disseminating chemistry information, physics information,” says Cubuk, “and now we are trying to make it more advanced by teaching how to teach science – for example, doing simulations, doing experiments, doing theoretical modeling.”

This approach, like that of Leela Sciences, is based on the hope that a better understanding of the materials and the science behind their synthesis will yield clues that can help researchers discover a wide range of new ones. One goal of periodic laboratories are materials whose properties are defined by quantum effects, such as new types of magnets. The grand prize will be a room-temperature superconductor, a material that could transform computing and electricity but that has been out of reach of scientists for decades.

Superconductors are materials in which electricity flows without any resistance and, thus, without producing heat. So far, the best of these materials become superconductors only at relatively low temperatures and require significant cooling. If they can be made to operate at or close to room temperature, they could lead to far more efficient power grids, new types of quantum computers and even more practical high-speed magnetic-levitation trains.

Leela staff scientists Natalie Page (right), Gomez-Bombarelli, and Gregoire inspect thin film samples after they come out of the sputtering machine and before testing.

Cody O’Loughlin

The failure to find a room-temperature superconductor is one of the major disappointments in materials science over the past few decades. I was there when President Reagan talked about the technology in 1987, during the peak of hype about newly created ceramics that became superconductors at the relatively mild temperature of 93 Kelvin (i.e. -292 degrees Fahrenheit), and was excited that they “bring us to the threshold of a new eraThere was a sense of optimism among scientists and businessmen in that packed ballroom at the Washington Hilton as Reagan anticipated ,many benefits, not the least of which were reduced dependence on foreign oil, a cleaner environment, and a stronger national economy., Looking back, this may be the last time we focused our economic and technological aspirations on breakthroughs in materials.

The promised new era never came. Scientists have still not found any material that will become a superconductor under normal conditions at room temperature or anywhere near that. The best existing superconductors are brittle and make poor wires.

One reason it is so difficult to find high-temperature superconductors is that no theory can explain the effect at relatively high temperatures – or predict it from the location of the atoms in the structure alone. It will ultimately be up to laboratory scientists to synthesize any interesting candidates, test them, and search the resulting data for clues to understanding the still-puzzling phenomenon. Cubuc says doing so is one of the top priorities for periodic laboratories.

AI in charge

It may take a year or more for a researcher to create a crystal structure for the first time. Then it usually takes several years of work to test its properties and figure out how to make the large quantities needed for a commercial product.

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