Move Over Quantum Computing, This Algorithm and Quantum Mechanics Could Vastly Improve Speed of Chemical Analysis
Artificial Intelligence System Learns the Fundamental Laws of Quantum Mechanics
Excerpts and salient points ~
+ 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.
Prof Dr. Klaus Robert-Muller from the Institute of Software Engineering and Theoretical Computer Science at the Technical University of Berlin adds: “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 an essential part of the discovery process in computational chemistry and molecular physics.”
+ 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 wave functions’ published in Nature Communications.
+ Solving these equations in the conventional way requires massive high-performance computing resources (months of computing time) which is typically the bottleneck to the computational design of new purpose-built molecules for medical and industrial applications. The newly developed AI algorithm can supply accurate predictions within seconds on a laptop or mobile phone.
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