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When scientists need chemical compounds for a new drug or to develop a new material, they look to nature’s repository to see what they can find. Otherwise, they must create entirely novel molecules with the specific characteristics they need. , an assistant professor in the Department of Chemistry, is advancing new methods and software that will improve efficiency in molecular design. For this work, she has been awarded the , which is granted annually to early career researchers.

"The Ontario government supports exceptional research that advances new discoveries and innovation, fosters a skilled labour force, and promotes economic growth," said Jill Dunlop, Minister of Colleges and Universities, at the COU prize announcement. "Recipients of the John C. Polanyi Prizes are producing much-needed solutions to address some of life’s most challenging problems to ensure a bright future for the people of Ontario."

Dr. Heidar-Zadeh has combined quantum chemistry and machine learning to make computational molecular design faster, scalable, and more economical. The innovative approach melds state-of-the-art machine-learning algorithms with data from quantum mechanics to expedite screening millions of molecules to identify promising compounds for further theoretical and experimental scrutiny. One of the applications of this work is the efficient design and ability to test millions of molecules that can be used to develop new drugs. The same methods can also be used to explore phenomena that can be expensive or dangerous to experiment with, like astrochemistry and physiological responses.

"Having my research recognized by the Polanyi prize is not only a huge honour, but it also endorses and accelerates my group’s endeavour," says Dr. Heidar-Zadeh. "Following Polanyi’s lead, I hope our research brings fundamental insights into chemical phenomena and practical benefits to Canadian society."

Dr. Heidar-Zadeh holds a B.Sc. in chemistry, a M.Sc. in theoretical chemistry from Shahid Beheshti University (Tehran, Iran), and a dual-Ph.D. in chemistry from McMaster University and physics from Ghent University. She has also completed postdoctoral studies at the University of Luxembourg, Ghent University, and the University of California at Berkeley before joining Queen’s University, where she co-leads the and is the lead developer for the ChemTools and HORTON software packages.

"The COU Polanyi Prizes showcase Ontario’s early career researchers at a critical point in their research trajectories and provides them with tools to advance groundbreaking and innovative work," says Nancy Ross, Vice-Principal (Research). "My sincere congratulations to Dr. Heidar-Zadeh and the other recipients!"

The COU grants the Polanyi Prize ($20,000 value) annually to early career researchers or post-doctoral scholars working at Ontario universities in the areas of physics, chemistry, physiology or medicine, literature, and economic science. The award honours the legacy of John Charles Polanyi, a University of Toronto professor who received the for his studies on the dynamics of chemical reactions. Dr. Heidar-Zadeh is the fifth Queen’s laureate to receive the prestigious prize. The other recipients, include Graeme Howe (Department of Chemistry, 2020), (Department of Chemistry, 2009), Derek Andrew Pratt (Department of Chemistry, 2007), and Kevin John Robbie (Department of Physics, 1999).

For more information on the 2021 Polanyi Prize recipients, visit the Council of Ontario Universities .