A team of researchers at the University of Warwick, the Technical University of Berlin and the University of Luxembourg have developed a innovative AI method that could be used to speed-up the design of drug molecules or new materials.
In Chemistry, Artificial Intelligence has become instrumental in predicting the outcomes of experiments or simulations of quantum systems. To achieve this, AI needs to be able to systematically incorporate the fundamental laws of physics.
The scientists have developed a deep machine learning algorithm that can predict the quantum states of molecules, so-called wave functions. Solving these equations in the conventional way requires massive high-performance computing resources and months of computing. The newly developed AI algorithm can supply accurate predictions within seconds on a laptop.