- Keywords: neural network, chemical energy estimation, density functional theory
- TL;DR: Using physics informed properties to estimate ground-state energies of molecular and crystal systems with a Neural Network
- Abstract: Simulation of molecular and crystal systems enables insight into interesting chemical properties that benefit processes ranging from drug discovery to material synthesis. However these simulations can be computationally expensive and time consuming despite the approximations through Density Functional Theory (DFT). We propose the Valence Interaction Message Passing Neural Network (VIMPNN) to approximate DFT's ground-state energy calculations. VIMPNN integrates physics prior knowledge such as the existence of different interatomic bounds to estimate more accurate energies. Furthermore, while many previous machine learning methods consider only stable systems, our proposed method is demonstrated on unstable systems at different atomic distances. VIMPNN predictions can be used to determine the stable configurations of systems, i.e. stable distance for atoms -- a necessary step for the future simulation of crystal growth for example. Our method is extensively evaluated on a augmented version of the QM9 dataset that includes unstable molecules, as well as a new dataset of infinite- and finite-size crystals, and is compared with the Message Passing Neural Network (MPNN). VIMPNN has comparable accuracy with DFT, while allowing for 5 orders of magnitude in computational speed up compared to DFT simulations, and produces more accurate and informative potential energy curves than MPNN for estimating stable configurations.