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Pauli's exclusion principle inspired name of AI "Escaping the usual trade-off between accuracy and computational cost is the highest achievement in quantum chemistry," said Jan Hermann of the Freie Universitāt Berlin, who designed critical features of the new method described in the study. There are other methods capable of representing the wave function - using a very large number of simple mathematical building blocks - but these methods are so complex that they make it too impractical to calculate the wave function for more than a figuratively-small handful of atoms. But this forces a need for approximations, which limits the quality of predictions. Numerous methods of quantum chemistry leave the drive to express the wave function out of the question, instead of only trying to mathematically obtain the energy of a specific molecule. It's a high-dimensional entity, which makes it exceedingly hard to capture the spectrum of nuances encoding how specific electrons affect one another. No longer a trade-off between accuracy, computational costĬrucial to both quantum chemistry and the Schrödinger equation is the wave function - an object in mathematics capable of specifying the comprehensive behavior of electrons within a molecule. "We believe that our approach may significantly impact the future of quantum chemistry," said the lead scientists in the study, Professor Frank Noé. This comes on the heels of several transformations in technological and scientific fields, thanks to AI - from materials science to computer vision. The study comes from scientists at Freie Universitāt Berlin, where the team of scientists created a deep learning method capable of achieving an unprecedented combination of computational efficiency and accuracy. In theory, this can be done via solving Schrödinger's equation, but executing this in practice has always proved unspeakably difficult. This avoids the need for resource-intensive and slow laboratory experiments, reports. Quantum chemistry aims to predict the chemical and physical properties of molecules - using only the arrangement of their atoms in three-dimensional space.
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RELATED: MACHINE LEARNING HAS CRACKED A QUANTUM CHEMISTRY QUIRK AI has solved Schrödinger's equation The potential applications of this fundamental breakthrough in quantum chemistry are vast. A team of scientists developed a means of calculating the ground state of Schrödinger's equation in quantum chemistry with artificial intelligence (AI), according to a recent study in the journal Nature Chemistry.