A global team led in part by scientists from the U.S. Department of Energy’s Argonne National Laboratory has received the 2025 Royal Society of Chemistry’s Materials Chemistry Horizon Prize. The award recognizes their trailblazing work in developing chemistry-aware Artificial Intelligence software, open-source databases, and advanced machine learning models that are transforming how materials—especially organic dye-sensitized solar cells—are discovered and refined.
This collaboration includes researchers from Argonne, the University of Cambridge, STFC Rutherford Appleton Laboratory, the Australian National Science and Technology Organisation, and other international institutions across five continents. Their collective efforts resulted in open-source platforms and databases that empower scientists worldwide to efficiently analyze, simulate, and design new solar cell materials. The project’s leader, Professor Jacqueline M. Cole of the University of Cambridge, emphasized the essential role of multidisciplinary partnerships and synergy between universities and government research entities in achieving these advances.
The team designed an automated, high-throughput workflow leveraging data mining, machine learning, and quantum chemistry simulations to review nearly 10,000 organic dyes, narrowing the pool to five optimal candidates for solar energy applications. The Argonne Leadership Computing Facility provided the supercomputing power necessary for intensive simulations and Artificial Intelligence predictions, streamlining the traditionally slow, unpredictable materials discovery process. The research resulted in faster, more rational pathways from molecule to market, with predictions validated by real-world lab experiments and solar cell device tests.
Team members note that their open-source Artificial Intelligence tools now form a foundation for broader applications in magnetism, batteries, and optoelectronics. The project highlights how the intersection of chemistry, Artificial Intelligence, and high-performance computing can reduce development times for advanced materials, impacting real-world technologies and industries. The full 89-member team, including 11 from Argonne and several former researchers, were each individually recognized, marking a significant milestone for open science and collaborative innovation in energy technology.
