The was awarded to on June 28, 2025, recognizing groundbreaking innovation in computational sciences.

Alán Aspuru-Guzik talks about the interplay of chemistry and information in Lindau. (photo: supplied)

According to a press release from the science and technology company Merck, the award honours “extraordinary contributions in the integration of advanced computational methods with scientific discovery.” It celebrates current innovators in tribute to namesake Heinrich Emanuel Merck’s legacy of scientific curiosity and innovation.

Aspuru-Guzik is jointly appointed as Professor at the ������Ƶ of Chemistry and the ������Ƶ of Computer Science. Receiving the prize in Lindau, Switzerland, he said, “My research interests are in areas that are poised to disrupt the chemical sciences. We have pioneered algorithms for near-term quantum computers, artificial intelligence and robotics for new materials. Recently, we have focused strongly on AI agents that do science.”

“Receiving the Heinrich Emanuel Merck Award is a testament to the exceptionally talented, motivated and collaborative Matter Lab research group that we have assembled at the University of Toronto.”

Laura Matz, chief science and technology officer at Merck, also spoke of cooperation and collaboration, “Today we celebrate not just individual achievement, but a vision for a future where scientific breakthroughs transform lives and create new pathways for innovation.”

Aspuru-Guzik was lauded at the event as “a leading researcher, at the intersection of quantum information, quantum computing, artificial intelligence, automation and chemistry, dedicated to accelerating scientific discovery and finding novel materials.”

“His work includes utilizing generative machine learning to optimize wave functions for quantum simulations,” read the press release. “Additionally, he has made significant contributions in creating self-driving laboratories (SDLs) that leverage Al and automation.”

’s innovative work, it noted, includes integrating quantum components into drug discovery pipelines, showcasing the potential of hybrid quantum-classical systems in generating viable drug candidates.

Aspuru-Guzik delivered a talk at the Lindau award ceremony, entitled, “The materials for tomorrow, today.” In it, he argued that the interplay between chemistry and information started four billion years ago and continues evolving thanks to the availability of AI algorithms. "Eventually they become autonomous research scientists."

— Original story by Alyx Dellamonica for the