Scientists from the U.S. Department of Energy’s (DOE) Argonne National Laboratory are part of a group recognized for their advancements in chemistry-aware artificial intelligence software.
The team has received the 2025 Royal Society of Chemistry’s Materials Chemistry Horizon Prize, the result of a collaborative effort between scientists from Argonne, the University of Cambridge, STFC Rutherford Appleton Laboratory and the Australian National Science and Technology Organisation, along with other partners from around the globe.
The Argonne National Laboratory Team:
- Paul Coffman, Argonne Leadership Computing Facility
- Jeffrey Elam, Applied Materials
- Adrian Pope, Argonne Leadership Computing Facility
- Liliana Stan, Center for Nanoscale Materials
- Álvaro Vázquez-Mayagoitia, Argonne Leadership Computing Facility
- Venkat Vishwanath, Argonne Leadership Computing Facility
- Angel Yanguas-Gil, Applied Materials
Several former Argonne researchers were also part of the team.
Their work resulted in open-source materials databases and language models that have become invaluable resources for the global scientific community. Team leader and University of Cambridge Professor Jacqueline M. Cole fostered a synergistic partnership that has driven significant advancements in the design of organic dye-sensitized solar cells and other emerging technologies aimed at harnessing solar energy.
“Research is a collaborative endeavor. This award recognizes the whole team, everyone who made a significant technical or research contribution. That mix between scientific government entities and universities, there is huge added value in that,” said Cole. “It makes a statement to the world that we succeed by working in close partnership, and we’ve done something very tangible and useful with it.”
The Materials Chemistry Horizon Prize has been awarded to the entire 89-member team, with each team member receiving a certificate and individual recognition for their role in the groundbreaking work.
The Royal Society of Chemistry honored the team for pioneering new AI-powered tools that make it faster and easier to discover advanced materials. Their open-source software enables researchers worldwide to efficiently explore massive data sets and simulate chemical properties, turning materials discovery from a process of chance into a rational, accelerated pathway, ultimately shortening the “molecule-to-market” timeline and helping innovations reach real-world devices and industries faster.
The international team, which spans five continents, developed and shared databases, machine learning models and simulation workflows that are already transforming how materials are designed.
“This recognition is a testament to the power of international partnership and innovation. It highlights the years of dedicated collaboration with Professor Cole’s team and her determination to innovate at the intersection of chemistry, artificial intelligence and computing,” said Álvaro Vázquez-Mayagoitia, a computational scientist at the Argonne Leadership Computing Facility (ALCF) who worked on the project. “It acknowledges Professor Cole’s visionary leadership, which has inspired scientists across academia, government and industry on multiple continents to achieve high-impact research outcomes. Our team pushed the boundaries of scientific research and has provided essential tools for researchers worldwide.”
Vázquez-Mayagoitia played a key role in supporting the team’s research at the ALCF, a DOE Office of Science user facility. “In this project, my role was centered in facilitating large-scale simulations and analyzing their results. Our team developed the codes and scripts necessary for rapidly generating a comprehensive dye database, integrating both experimental and simulated data,” he said.
The team built a high-throughput, automated workflow that combined data mining, machine learning and quantum chemistry simulations to evaluate nearly 10,000 organic dyes. By screening for key properties like molecular structure, polarity and light absorption, they narrowed the pool to five top candidates.
“We needed one of the best supercomputers in the world, and the ALCF gave us that,” said Cole. “Specialized computing allowed us to make AI predictions that were fast, detailed and comprehensive. That was absolutely essential.”
These predictions were then confirmed through lab experiments and device testing. The project shows how AI and simulation, when integrated at scale, can dramatically reduce the time it takes to go from design to working technology.
“The AI tools we built are really a platform technology,” Cole added. “We’re already using them in other areas like magnetism, batteries and optoelectronics.”
The Center for Nanoscale Materials is one of the five DOE Nanoscale Science Research Centers, premier national user facilities for interdisciplinary research at the nanoscale supported by the DOE Office of Science.
