Alán Aspuru-Guzik

Alán Aspuru-Guzik is a professor of Chemistry and Computer Science at the University of Toronto and is also a Canada 150 Laureate in Theoretical Chemistry and a Canada CIFAR AI Chair at the Vector Institute. He is a CIFAR Fellow co-directing the Accelerated Decarbonization program. Alán is also a Fellow of the Royal Society of Canada. Alán is the director of the Acceleration Consortium, a University of Toronto-based strategic initiative that brings together researchers from industry, government, and academia to advance pre-competitive research on the lab of the future.

Alán conducts research in the interfaces of quantum information, machine learning and chemistry. He is a pioneer in the development of algorithms and experimental implementations of quantum computers and quantum simulators dedicated to chemical systems. He has accelerated molecular discovery by using AI and high-throughput screening to discover organic semiconductors, organic photovoltaic energy, organic batteries and organic light-emitting diodes. He has developed foundational work on molecular representations and generative models for the automatic learning of molecular properties. Alán is interested in developing AI scientists in the field of chemistry and material science who can operate autonomous chemical laboratories in order to accelerate scientific discovery.

AI2050 Project

Aspuru-Guzik’s project aims to create an AIchemist, a specialized AI scientist that collaborates with human researchers. It leverages advanced AI, including LLMs and agentic systems, to accelerate scientific discovery in chemistry. Our objective is to create a sophisticated system, built on ”El Agente”, that can autonomously explore chemical space and discover new compounds. This can help address global issues such as climate change and pandemics by improving the synthesis and testing of compounds. The AI will learn to build other agents (La Agente Maestra), communicate with other AI systems (El Agente Diplomático), and generate and test scientific hypotheses (El Agente Pensador).