ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials.

Deep learning Neural Networks (NN) have been developed in the field of molecular modeling for the purpose of circumventing the high computational cost of quantum-mechanical calculations while rivaling their accuracies. Although these networks have found great success, they generally lack the ability to accurately describe long-range interactions, which makes them unusable for extended molecular systems. Herein, we provide a method for partially retraining the deep learning general-use neural network ANI, in which the long-range interactions are represented via atomic electrostatic potentials.