AI Algorithm To Speed Up Drug Molecule Design

Technology Networks | November 20, 2019

Artificial Intelligence can be used to predict molecular wave functions and the electronic properties of molecules. This innovative AI method developed by a team of researchers at the University of Warwick, the Technical University of Berlin and the University of Luxembourg, could be used to speed-up the design of drug molecules or new materials. Artificial Intelligence and machine learning algorithms are routinely used to predict our purchasing behaviour and to recognise our faces or handwriting. In scientific research, Artificial Intelligence is establishing itself as a crucial tool for scientific discovery. In Chemistry AI 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. An interdisciplinary team of chemists, physicists, and computer scientists led by the University of Warwick, and including the Technical University of Berlin, and the University of Luxembourg have developed a deep machine learning algorithm that can predict the quantum states of molecules, so-called wave functions, which determine all properties of molecules.

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