(LabNews.co.uk) 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.
Dr Reinhard Maurer from the Department of Chemistry at the University of Warwick said: “This has been a joint three year effort, which required computer science know-how to develop an artificial intelligence algorithm flexible enough to capture the shape and behaviour of wave functions, but also chemistry and physics know-how to process and represent quantum chemical data in a form that is manageable for the algorithm.”
Prof Dr Klaus Robert-Muller from the Institute of Software Engineering and Theoretical Computer Science at the Technical University of Berlin said: “This interdisciplinary work is an important progress as it shows that, AI methods can efficiently perform the most difficult aspects of quantum molecular simulations. Within the next few years, AI methods will establish themselves as essential part of the discovery process in computational chemistry and molecular physics.”

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