Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects
Th{\'e}o Jaffrelot Inizan, Thomas Pl{\'e}, Olivier Adjoua, Pengyu Ren, Hatice Gokcan, Olexandr Isayev, Louis Lagard{\`e}re, Jean-Philip Piquemal
Highlight
Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models.
Abstract
Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models.
Keywords
Cite This Paper
@article{Inizan2023,
author = {Jaffrelot Inizan, Th{\'e}o and Pl{\'e}, Thomas and Adjoua, Olivier and Ren, Pengyu and Gokcan, Hatice and Isayev, Olexandr and Lagard{\`e}re, Louis and Piquemal, Jean-Philip},
title = {Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects},
year = {2023},
journal = {Chem. Sci.},
volume = {14},
number = {20},
pages = {5438--5452},
doi = {10.1039/d2sc04815a},
keywords = {neural networks, polarizable potentials},
highlight = {Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models.}
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