Our Mission

To accelerate the discovery of new chemicals and materials that are useful to society by means of new technologies such as quantum computing, machine learning, and automation.

Our Mission

To accelerate the discovery of new chemicals and materials that are useful to society by means of new technologies such as quantum computing, machine learning, and automation.

research
areas
quantum computing
energy & functional materials
Energy & functional materials
biophysics, molecular computers & other topics
ai for discovery & self-driving labs
electronic structure methods
Our research

Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics. In particular, we are interested in approaches that can be disruptive to the field.

Click on a bubble to learn more about that research area.

More About Our Research
recent news & publications
April 17, 2020
|
News
ChemistryWorld: Chemists amid coronavirus: Alán Aspuru-Guzik
See All News
February 27, 2020
|
News
PRNewswire: CDL Matter
See All News
April 23, 2020
|
News
UofT News on MyTrace App
See All News
April 17, 2020
|
Publications
A machine learning workflow for molecular analysis: application to melting points
See All Publications
April 27, 2020
|
Publications
From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning
See All Publications
May 1, 2020
|
Publications
QSAR without borders
See All Publications
April 17, 2020
|
News
ChemistryWorld: Chemists amid coronavirus: Alán Aspuru-Guzik
See All News
February 27, 2020
|
News
PRNewswire: CDL Matter
See All News
April 23, 2020
|
News
UofT News on MyTrace App
See All News