Artificial Intelligence Solves Schrödinger’s Equation, a Fundamental Problem in Quantum Chemistry

Scientists at Freie Universität Berlin develop a deep learning method to solve a fundamental problem in quantum chemistry.

A team of scientists at Freie Universität Berlin has developed an artificial intelligence (AI) method for calculating the ground state of the Schrödinger equation in quantum chemistry. The goal of quantum chemistry is to predict chemical and physical properties of molecules based solely on the arrangement of their atoms in space, avoiding the need for resource-intensive and time-consuming laboratory experiments. In principle, this can be achieved by solving the Schrödinger equation, but in practice this is extremely difficult.

Up to now, it has been impossible to find an exact solution for arbitrary molecules that can be efficiently computed. But the team at Freie Universität has developed a deep learning method that can achieve an unprecedented combination of accuracy and computational efficiency. AI has transformed many technological and scientific areas, from computer vision to materials science. “We believe that our approach may significantly impact the future of quantum chemistry,” says Professor Frank Noé, who led the team effort. The results were published in the reputed journal Nature Chemistry.

Central to both quantum chemistry and the Schrödinger equation is the wave function – a mathematical object that completely specifies the behavior of the electrons in a molecule. The wave function is a high-dimensional entity, and it is therefore extremely difficult to capture all the nuances that encode how the individual electrons affect each other. Many methods of quantum chemistry in fact give up on expressing the wave function altogether, instead attempting only to determine the energy of a given molecule. This however requires approximations to be made, limiting the prediction quality of such methods.

Other methods represent the wave function with the use of an immense number of simple mathematical building blocks, but such methods are so complex that they are impossible to put into practice for more than a mere handful of atoms. “Escaping the usual trade-off between accuracy and computational cost is the highest achievement in quantum chemistry,” explains Dr. Jan Hermann of Freie Universität Berlin, who designed the key features of the method in the study. “As yet, the most popular such outlier is the extremely cost-effective density functional theory. We believe that deep “Quantum Monte Carlo,” the approach we are proposing, could be equally, if not more successful. It offers unprecedented accuracy at a still acceptable computational cost.”

MORE of the story / click image TOP of PAGE