Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Neural network potentials (NNPs) offer significant promise to bridge the gap be- tween the accuracy of quantum mechanics and the efficiency of molecular mechanics in molecular simulation. Most NNPs rely on the locality assumption that ensures the model’s transferability and scalability and thus lack the treatment of long-range inter- actions, which are essential for molecular systems in condensed phase. Here we present an integrated hybrid model, AMOEBA+NN, which combines the AMOEBA potential for the short- and long-range non-covalent atomic interactions and an NNP to capture the remaining local covalent contributions. The AMOEBA+NN model was trained on the conformational energy of ANI-1x dataset and tested on several external datasets ranging from small molecules to tetrapeptides.The hybrid model demonstrated sub- stantial improvements over the baseline models in term of accuracy as the molecule size increased, suggesting its potential as a next-generation approach for chemically accurate molecular simulations.