Members of Beckman’s AI for Materials working group are dissolving the traditional barriers between computation and experiment by putting AI at the core of their research efforts.

This attitude allows the group to access new molecular design frontiers beyond traditional scientific frameworks that focus on a few variables at a time.

“We are embracing the high-dimensionality of real, complex systems and leveraging automated synthesis and materials characterization to obtain large quantities of high-quality, reproducible experimental data,” said group leader Nick Jackson.

Synthesis is the combining of simpler substances to create a more complex one. Characterization is the analysis of a material’s properties: stiff, flexible, elastic or brittle.

Nick’s own research group focuses on developing new theoretical chemistry methods. This includes electronic coarse-graining, which simplifies computer simulated materials by grouping their atoms while still accurately predicting their electronic properties.

“AI serves as a foundational enabling tool,” he said.

Members of his lab also use AI to design new polymers. It allows them to improve material properties at the same time. They’re focused on creating polymers that can be easily replicated, ensuring that they’re not too expensive or complex to produce.

AI has dramatically changed how Nick and his fellow researchers design materials, which has been a historically slow process.

“AI enables one to flip this entire paradigm on its head,” he said. “We can target multiple properties simultaneously. It’s critical for accelerating progress in solving urgent global challenges, such as developing sustainable organic electronics.”

Combining forces for the future

Joaquin and Nick’s labs are working together to launch a new AI-focused effort to automate more systems, including electropolymerization. It’s a technique for creating polymers that conduct energy directly on an electrode surface. They’re used in solar cells, batteries and chemical sensors.

“We hope to open up new frontiers into energy and biosensing applications,” Nick said.

To explore these new frontiers, Nick and Joaquin are co-advising student Abby Miller, a recent recipient of NSF’s graduate research fellowship. Abby is now putting together all aspects of electrode design, autonomous electrochemistry, and artificial intelligence to design campaigns that seamlessly bring together many disciplines.

Beckman’s newest core facility, the Illinois Polymer Maker Lab, is open to researchers across campus and the world.

It’s full of equipment that allows researchers to accelerate the development of materials and products related to paints and coatings, adhesives, personal care items, composites, and materials for 3D printing. It could also help researchers design resins for energy-efficient manufacturing and products in the food science industry. It’s funded by a Major Research Instrumentation grant from the National Science Foundation.

“It provides researchers with an incredible opportunity to accelerate the development of polymer-based formulations through the creation of rich, digital datasets using automated equipment and workflows,” said lab manager Dan Krogstad.

Sam Tawfick, a co-leader of the Autonomous Materials Systems group, said his Beckman research colleagues are researching how to better manufacture advanced materials through 3D printing or resins for polymers reinforced with carbon fibers.

“IPML changes the students’ workflow in the lab by minimizing sample preparation steps and enabling the equipment to run and take measurements 24 hours a day, seven days a week. For the students, this means higher productivity and the ability to focus on interpretation of the results,” Sam said.

In the past, it’s taken up to 20 years for a new polymer, like a high temperature resistant silicone or high strength composite, to be ready for commercial use. Material readiness is ranked on a scale (called the Technology Readiness Level, or TRL) between 0 and 9, the latter which describes a material that’s commercially established.

“It takes about 10 years to move the concept of a material from TRL 0 to TRL 3 in a lab,” Sam said. “IPML is targeting this stage, with the aim of shortening it from a decade to potentially weeks.”

Marty Burke and his colleagues created the Molecule Maker Lab within Beckman to make chemical synthesis widely available.

Powered by a new intellectual architecture for the process of small molecule synthesis, called blocc chemistry, in concert with automation and AI, the lab allows anyone — from students to citizen scientists — to design and synthesize functional small molecules that address societal challenges.

The team developed a novel and nontoxic form of amphotericin B for invasive fungal infection.  The drug is currently in clinical trials.

"We're democratizing molecular innovation, not just automating chemistry — the MML puts real molecule-making tools in the hands of people who've never had access to this innovation space before,” Marty said.

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