PREDICTING EXCHANGE-CORRELATION ENERGIES OF ATOMIC SYSTEMS USING NEURAL NETWORKS

Methods, computer systems, and apparatus, including computer programs encoded on computer storage media, for predicting an exchange-correlation energy of an atomic system. The system obtains respective electron-orbital features of the atomic system at each of a plurality of grid points; generates, for each of the plurality of grid points, a respective input feature vector for the electron-orbital features at the grid point; and processes the respective input feature vectors for the plurality of grid points using a neural network to generate a predicted exchange-correlation energy of the atomic system.