The Molecular Space Shuttle is an artificial intelligence platform designed by Alán Aspuru-Guzik’s group at Harvard’s Department of Chemistry and Chemical Biology, to rapidly screen millions of molecules for stability and other characteristics that would qualify them as suitable light emitters for OLED displays.
Using the software-based molecular builder that combines state-of-the-art quantum chemistry with machine learning, Aspuru-Guzik’s team had reported the discovery of a large set of high-performing blue OLED materials.
The license agreement coordinated by Harvard’s Office of Technology Development provides Kyulux with rights to the copyrighted software. The algorithms dramatically reduce the computational cost of testing candidate molecules for new technologies.
In addition to Kyulux’s licensing of the software, three key researchers who developed the system in Aspuru-Guzik’s research group have chosen to join Kyulux’s computational chemistry group in Boston.
Professor Aspuru-Guzik will also join the company as a part-time scientific advisor. Aspuru-Guzik will be among three other academic research leaders on Thermally Activated, Delayed-Fluorescence (TADF), Chihaya Adachi and Hajime Nakanotani from Kyushu University and Hironori Kaji from the University of Kyoto, joining a world-class team of scientific advisors to Kyulux.
“We were able to model these molecules in a way that was really predictive,” said Rafael Gómez-Bombarelli, a postdoctoral fellow in the Aspuru-Guzik lab and first author of the paper. “We could predict the colour and the brightness of the molecules from a simple quantum chemical calculation and about 12 hours of computing per molecule.”
“TADF molecules require very complicated material design rules to achieve highly efficient emission and long lifetimes for commercialization. The Molecular Space Shuttle enables us to access a wide variety of molecules which we have not designed yet within a short period. This is a key technology for enhancing the competitiveness of Kyulux,” said Junji Adachi, CTO of Kyulux in a company statement.
The three Harvard-trained researchers will be joining Kyulux´s North America Office, which is opening this month in the Downtown Boston area to carry out computational discovery and experimental synthesis and characterization.
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