Deepmind Open-Sources DM21: A Deep Learning Model For Quantum Chemistry

DM21 outperforms standard models on various benchmarks, and it's accessible as a PySCF simulation framework addition. In a paper published in Science, the model was detailed. The energy density functional component of Density Functional Theory (DFT), which describes the quantum mechanical behavior of molecules, is approximated by DM21 using a neural network. DM21 corrects systemic flaws in prior functional approximations, which failed to treat systems with "fractional electron character" appropriately. The model uses a multilayer perceptron (MLP) architecture with a grid of electron densities.