86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

TweTriS: Twenty trillion-atom simulation

(2019) Nikola Tchipev et al.   INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

(2019) Andreas Singraber et al.   Journal of Chemical Theory and Computation

SIMPLE-NN: An efficient package for training and executing neural-network interatomic potentials

(2019) Kyuhyun Lee et al.   COMPUTER PHYSICS COMMUNICATIONS

Structure and dynamics of warm dense aluminum: A molecular dynamics study with density functional theory and deep potential

(2019) Qianrui Liu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Isotope effects in liquid water via deep potential molecular dynamics

(2019) Hsin-Yu Ko et al.   MOLECULAR PHYSICS

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

(2018) Kun Yao et al.   Chemical Science

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

(2018) Louis Lagardère et al.   Chemical Science

Deep Learning for Nonadiabatic Excited-State Dynamics

(2018) Wen-Kai Chen et al.   Journal of Physical Chemistry Letters

Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics

(2018) Luigi Bonati et al.   PHYSICAL REVIEW LETTERS

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Strong scaling of general-purpose molecular dynamics simulations on GPUs

(2015) Jens Glaser et al.   COMPUTER PHYSICS COMMUNICATIONS

A flexible algorithm for calculating pair interactions on SIMD architectures

(2013) Szilárd Páll et al.   COMPUTER PHYSICS COMMUNICATIONS

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Implementing molecular dynamics on hybrid high performance computers – short range forces

(2010) W. Michael Brown et al.   COMPUTER PHYSICS COMMUNICATIONS

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Anton, a special-purpose machine for molecular dynamics simulation

(2008) David E. Shaw et al.   COMMUNICATIONS OF THE ACM

TRILLION-ATOM MOLECULAR DYNAMICS BECOMES A REALITY

(2008) TIMOTHY C. GERMANN et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS C

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

General purpose molecular dynamics simulations fully implemented on graphics processing units

(2008) Joshua A. Anderson et al.   JOURNAL OF COMPUTATIONAL PHYSICS