A key goal of molecular modeling is the accurate reproduction of the true quantum
mechanical potential energy of arbitrary molecular ensembles with a tractable classical …

We present a formalism of a neural network encoding bonded interactions in molecules.
This intramolecular encoding is consistent with the models of intermolecular interactions …

We model the autoionization of water by determining the free energy of hydration of the
major intermediate species of water ions. We represent the smallest ions─ the hydroxide …