Dr Sergei Sokolovski of the University's Aston Institute of Photonic Technologies has been awarded €317,500 to work on a European-wide project.
Called BETTER (Better real-world health data distributed analytics research platform) the spans16 academic, medical and industrial partners.
Predicting how molecules will react is vital for the discovery and manufacture of new pharmaceuticals, but historically this has been a trial-and-error process, and the reactions often fail.
Corresponding author Professor Amir H Gandomi, from the University of Technology Sydney (UTS) Data Science Institute, said there was a pressing need for effective automated tools to detect COVID-19, given the significant impact on public health and the global economy.