Aimdyn’s Cutting-edge New Research Project with DARPA combines AI with Quantum Chemistry

The Chemical Framework
Produced by Martin Head-Gordon and Xintian Feng

Aimdyn is working on ground-breaking AI methodology that has wide applications in the development of new materials. 

The Principal Investigators on the project are Dr. Ryan Mohr and Dr. Maria Fonoberova. 

“We are happy that Aimdyn’s developments on operator-theoretic AI led to the fruitful deployment that will, in conjunction with deep learning and quantum mechanical and molecular dynamics ideas break new ground in application of AI to material discovery,” said Dr. Ryan Mohr. 

Aimdyn partnered with Dr. Russ Salakhutdinov, Director of AI at Apple Inc., Dr. Martin Head-Gordon, member of the National Academy of Sciences and Dr. Xintian Feng from Q-Chem to use quantum chemical computations to predict material properties in zeolites.

“The coupling between quantum mechanical calculations, operator theory, and deep learning has the potential to revolutionize this field,” said Martin Head-Gordon.“

While the initial research encompass materials like zeolites, for applications in gas separation and hydrocarbon processing, the potential extensions of the methodology are broad and apply to design of almost any new class of materials. 

“I’m very excited to be a part of this interdisciplinary team that is deploying AI and deep learning methods in tandem with Koopman/ Mezic operator theory for discovery of new materials” said Russ Salakhutdinov. 

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