AI discovers new nanostructures, reduces experiment time from months to hours

Scientists at the U.S. Department of Energy’s (DOE) Brookhaven National Laboratory have successfully demonstrated that autonomous methods can discover new materials. The artificial intelligence (AI)-driven technique led to the discovery of three new nanostructures, including a first-of-its-kind nanoscale “ladder.” The research was published today in Science Advances..

The newly discovered structures were formed by a process called , in which a material’s molecules organize themselves into unique patterns. Scientists at Brookhaven’s Center for Functional Nanomaterials (CFN) are experts at directing the self-assembly process, creating templates for materials to form desirable arrangements for applications in microelectronics, catalysis, and more. Their discovery of the nanoscale ladder and other new structures further widens the scope of self-assembly’s applications.

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“gpCAM is a flexible algorithm and software for autonomous experimentation,” said Berkeley Lab scientist and co-author Marcus Noack. “It was used particularly ingeniously in this study to autonomously explore different features of the model.”

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“An old school way of doing material science is to synthesize a sample, measure it, learn from it, and then go back and make a different sample and keep iterating that process,” Yager said. “Instead, we made a sample that has a gradient of every parameter we’re interested in. That single sample is thus a vast collection of many distinct material structures.”

Then, the team brought the sample to NSLS-II, which generates ultrabright X-rays for studying the structure of materials.

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“One of the SMI beamline’s strengths is its ability to focus the X-ray beam on the sample down to microns,” said NSLS-II scientist and co-author Masa Fukuto. “By analyzing how these microbeam X-rays get scattered by the material, we learn about the material’s local structure at the illuminated spot. Measurements at many different spots can then reveal how the local structure varies across the gradient sample. In this work, we let the AI algorithm pick, on the fly, which spot to measure next to maximize the value of each measurement.”

As the sample was measured at the SMI beamline, the algorithm, without human intervention, created of model of the material’s numerous and diverse set of structures. The model updated itself with each subsequent X-ray measurement, making every measurement more insightful and accurate.

The Soft Matter Interfaces (SMI) beamline at the National Synchrotron Light Source II. Credit: Brookhaven National Laboratory

In a matter of hours, the algorithm had identified three key areas in the complex sample for the CFN researchers to study more closely. They used the CFN electron microscopy facility to image those key areas in exquisite detail, uncovering the rails and rungs of a nanoscale ladder, among other novel features.

From start to finish, the experiment ran about six hours. The researchers estimate they would have needed about a month to make this discovery using traditional methods.

“Autonomous methods can tremendously accelerate discovery,” Yager said. “It’s essentially ‘tightening’ the usual discovery loop of science, so that we cycle between hypotheses and measurements more quickly. Beyond just speed, however, autonomous methods increase the scope of what we can study, meaning we can tackle more challenging science problems.”

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“We are now deploying these methods to the broad community of users who come to CFN and NSLS-II to conduct experiments,” Yager said. “Anyone can work with us to accelerate the exploration of their materials research. We foresee this empowering a host of new discoveries in the coming years, including in national priority areas like clean energy and microelectronics.”

More information: Gregory S. Doerk et al, Autonomous discovery of emergent morphologies in directed self-assembly of block copolymer blends, Science Advances (2023). DOI: 10.1126/sciadv.add3687. www.science.org/doi/10.1126/sciadv.add3687

Source: Artificial intelligence discovers new nanostructures

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