Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects

Théo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua +5

Deep-HP is a scalable extension of the \TinkerHP\ multi-GPUs molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Networks (DNNs) models. Deep-HP incr…