Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a nonlinear statistical regression problem of reduced complexity. Regression models are trained on and …