Accelerated molecular and materials design.

Alan Aspuru-Guzik

\(^{1}\) University of Toronto
\(^{2}\) Vector Institute

In this talk, I will discuss the efforts by my research group and our network of collaborators towards the area of accelerated molecular design. In this area, the goal justifies the means: human intuition, theoretical chemistry models, classical and quantum simulation methods, artificial intelligence and chemical automation play a role. To design a molecule for a practical application, one has to incorporate elements from the fields mentioned above in a multidisciplinary manner. A focus on building-block approaches, synthesizability and the use of modern optimization methods has led my group to find interesting leads. I will use examples in the space of organic lasers, inverted singlet-triplet gap emitters, as well as reticular materials to motivate the approach.

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