Artificial Intelligence to find use in the prediction of the electronic properties of molecules and molecular wave functions. A team of researchers at the University of Luxembourg, the Technical University of Berlin, and the University of Warwick jointly develop this innovative method of artificial intelligence. Meanwhile, the findings of this research could find use in accelerating the design of new materials or drug molecules.
Machine learning and artificial intelligence algorithms find regular use to prophesize the purchasing behavior and to identify our handwritings and faces. Furthermore, artificial intelligence is fast proving itself as an extremely important tool for the purpose of scientific inventions.
Thus, In Chemistry, artificial intelligence has become instrumental in making predictions regarding the outcomes of simulations or experiments of quantum systems. To achieve this, artificial intelligence requires should integrate the fundamental laws of physics systematically.
Knowledge of Computer Science Essential for the Development of AI Algorithm
Meanwhile, an interdisciplinary team of computer scientists, physicists, and chemists from the University of Luxembourg and the University of Warwick has come up with a special deep machine learning algorithm. This algorithm is capable of predicting the wave functions and quantum molecular states.
Providing solutions to these equations in the usual way needs very high performing computing resources. This requires several months of computing time too. This is generally considered as an obstacle for the computational design of new-purpose built molecules for various industrial and medical applications. The newly developed artificial algorithm can provide correct predictions. The algorithm can do so at the blink of an eye on a mobile phone
Dr Reinhard Maurer is a professor in the Department of Chemistry, University of Warwick, the U.K. He states that the study has been a joint effort for three years. The study needed knowhow of computer science for the development of an algorithm of artificial intelligence. An algorithm that is flexible enough to shape and captures the behavior of wave, he adds.
The findings of the study published in Nature Communications. The published paper was named Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions’.