Techvia Alliance - AI Algorithm for faster materials discovery, Smarter experiments




A new AI algorithm is designed, created, and successfully tested by a team of scientist the U.S. Department of Energy's Brookhaven National Laboratory and Lawrence Berkeley National Laboratory to make smarter scientific measurement decisions. A form of artificial intelligence (AI) algorithm can make autonomous decisions to define and perform the next step of an experiment. The scientific experiments performed to understand the world around us from Galileo and Newton to the recent discovery of gravitational waves, has been the driving force of our technological advancement for hundreds of years. The researchers can have tremendous impact on how quickly those experiments yield applicable results for new technologies improving the way they do their experiments.

Researchers have sped up their experiments over the last decades through automation and an ever-growing assortment of fast measurement tools. However, a very demanding and time-consuming experiments still requires for some the most interesting and important scientific challenges -- such as creating improved battery materials for energy storage or new quantum materials for new types of computers. The new decision-making algorithm offers the possibility to study these challenges in a more efficient fashion team from two of Brookhaven's DOE Office of Science user facilities -- the Center for Functional Nanomaterials (CFN) and the National Synchrotron Light Source II (NSLS-II) -- and Berkeley Lab's Center for Advanced Mathematics for Energy Research Applications (CAMERA).

Experiments are done to gain knowledge about the material that is studied by scientists in a well-tested way using take a sample of the material and measuring how it reacts to change in its environment. A standard approach for scientists is to manually scan through the measurements from a given experiment at user facilities like NSLS-II and CFN but access to these high-end materials-characterization tools is limited. A research team need to make the most out of each measurement to measure their materials, as they might have a few days. A minimum number of measurements and maximum quality of the resulting model can be achieved where uncertainties are large. The goal is not only to take data faster but also to improve the quality of the collected data. The new approach is an example of applied artificial intelligence. The decision-making algorithm can scan through the data and make smart decisions about how the experiment should proceed replacing the intuition of the human experimenter.

The team had to tackle three important pieces to make autonomous experiments a reality - the automation of the data collection, real-time analysis, and the decision-making algorithm. The decision-making algorithm was first implemented at the Complex Materials Scattering (CMS) beamline at NSLS-II. The team first fully autonomous performed was to map the perimeter of a droplet where nano particles segregate using a technique called small-angle x-ray scattering at the CMS beamline. The scientists compared the standard approach of measuring the sample with measurements taken when the new decision-making algorithm was calling the shots in the first experiment, resulting The algorithm was able to identify the area of the droplet and focused on its inner parts and edges instead of the background.

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