DeepMind Open-Sources Quantum Chemistry AI Model DM21

Researchers at Google subsidiary DeepMind have open-sourced DM21, a neural network model for mapping electron density to chemical interaction energy, a key component of quantum mechanical simulation. DM21 outperforms traditional models on several benchmarks and is available as an extension to the PySCF simulation framework. The model was described in an article published in Science. DM21 uses a neural network to approximate the energy density functional component of Density Functional Theory (DFT), which describes the quantum mechanical behavior of molecules. DM21 addresses systemic problems with previous functional approximations, which cannot correctly handle systems with "fractional electron character."