Anisotropic molecular coarse-graining by force and torque matching with neural networks

We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We demonstrate the flexibility of the method by parametrizing single-site coarse-grained models of a rigid small molecule (benzene) and a semi-flexible organic semiconductor (sexithiophene), attaining structural accuracy close to the all-atom models for both molecules at a considerably lower computational expense. The machine-learning method of constructing the coarse-grained potential is shown to be straightforward and sufficiently robust to capture anisotropic interactions and many-body effects. The method is validated through its ability to reproduce the structural properties of the small molecule’s liquid phase and the phase transitions of the semi-flexible molecule over a wide temperature range.