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 behavior and to recognize 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.
The AI achieves this by learning to solve fundamental equations of quantum mechanics, as shown in their paper "Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions," published in Nature Communications.To read more, click here.