DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for
Protein Folding

DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding

17 September 2019

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Papers citing "DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding"

11 / 11 papers shown

Title
Characterizing the Performance of Executing Many-tasks on Summit Matteo Turilli André Merzky T. Naughton Weinan E S. Jha 31 11 0 08 Sep 2019
Understanding ML driven HPC: Applications and Infrastructure Geoffrey C. Fox S. Jha 37 13 0 05 Sep 2019
Middleware Building Blocks for Workflow Systems Matteo Turilli Vivek Balasubramanian André Merzky Ioannis Paraskevakos S. Jha 33 38 0 24 Mar 2019
Learning Everywhere: Pervasive Machine Learning for Effective High-Performance Computation Geoffrey C. Fox J. Glazier J. Kadupitiya V. Jadhao Minje Kim ... Madhav Marathe Abhijin Adiga Jiangzhuo Chen O. Beckstein S. Jha 46 53 0 27 Feb 2019
Note: Variational Encoding of Protein Dynamics Benefits from Maximizing Latent Autocorrelation H. Wayment-Steele Vijay S. Pande DRL 41 6 0 17 Mar 2018
Transferable neural networks for enhanced sampling of protein dynamics Mohammad M. Sultan H. Wayment-Steele Vijay S. Pande DRL 61 101 0 02 Jan 2018
Variational Encoding of Complex Dynamics Carlos X. Hernández H. Wayment-Steele Mohammad M. Sultan B. Husic Vijay S. Pande AI4CE 69 140 0 23 Nov 2017
Harnessing the Power of Many: Extensible Toolkit for Scalable Ensemble Applications Vivek Balasubramanian Matteo Turilli Weiming Hu M. Lefebvre W. Lei G. Cervone J. Tromp S. Jha 33 46 0 23 Oct 2017
VAMPnets: Deep learning of molecular kinetics Andreas Mardt Luca Pasquali Hao Wu Frank Noé 62 545 0 16 Oct 2017
Ensemble Toolkit: Scalable and Flexible Execution of Ensembles of Tasks Vivek Balasubramanian Antons Treikalis Ole Weidner S. Jha 37 43 0 01 Feb 2016
A Comprehensive Perspective on Pilot-Job Systems Matteo Turilli M. Santcroos S. Jha 42 70 0 17 Aug 2015