neural networks

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

Jaffrelot Inizan T., Pl{\'e} T., Adjoua O., Ren P., Gokcan H., Isayev O., Lagard{\`e}re L., Piquemal J.

Chem. Sci., 14, 5438–5452 (2023)

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.

Learning molecular potentials with neural networks

Gokcan H., Isayev O.

WIREs Comput. Mol. Sci., 12, e1564 (2022)

AbstractThe potential energy of molecular species and their conformers can be computed with a wide range of computational chemistry methods, from molecular mechanics to ab initio quantum chemistry.

Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials

Liu Z., Zubatiuk T., Roitberg A., Isayev O.

J. Chem. Inf. Model., 62, 5373–5382 (2022)