47 citations · 72 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 47 cited
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…
physics.chem-ph2022★ 25 cited
Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory
Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua +2
Using a Deep Neuronal Network model (DNN) trained on the large ANI-1 data set of small organic molecules, we propose a transferable density-free many-body dispersion model (DNN-MBD…