AI Solves Quantum Chemistry Problem

 Heard this posed an an early 'monte carlo' simulation problem which had potential for solutions with quantum.

AI Solves Schrödinger's Equation, a Fundamental Problem in Quantum Chemistry

SciTechDaily

Scientists at Germany's Freie Universität Berlin (FU) have developed a deep learning artificial intelligence (AI) technique for calculating the ground state of the Schrödinger equation in quantum chemistry. FU's Jan Hermann said, "We believe that deep 'Quantum Monte Carlo', the approach we are proposing, could be equally, if not more successful [than functional theory]. It offers unprecedented accuracy at a still acceptable computational cost." The FU team's deep neural network is a novel approach for representing electronic wave functions, capable of learning the intricate patterns in which electrons surround nuclei by incorporating the functions' antisymmetry, or "Pauli's exclusion principle." FU's Frank Noé said, "Building the fundamental physics into the AI is essential for its ability to make meaningful predictions in the field. This is really where scientists can make a substantial contribution to AI, and exactly what my group is focused on."  ...