Abstract: A method includes determining a first set of atomic interactions between a first set of atoms and a second set of atoms using a molecular interaction model (EPh), providing inputs to a set of neural network models (dENN) to determine a second set of atomic interactions between the first set of atoms and the second set of atoms and training the dENN by reducing an error between an interaction produced by a combination of the first set of atomic interactions and the second set of atomic interactions and an interaction between the first set of atoms and the second set of atoms computed using quantum mechanical methods. The method includes reducing an error between the interaction produced by the combination of the first set of atomic interactions and the second set of atomic interactions and the interaction between the first set of atoms and the second set of atoms.