Title
Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing Logan T. Ward Ganesh Sivaraman J. G. Pauloski Y. Babuji Ryan Chard ... R. Assary Kyle Chard L. Curtiss R. Thakur Ian Foster 44 39 0 06 Oct 2021
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers Agastya P. Bhati S. Wan Dario Alfè Austin R. Clyde Mathis Bode ... A. Partin Fangfang Xia Xiaotan Duan Rick L. Stevens P. V. Coveney 44 26 0 04 Mar 2021
Design and Performance Characterization of RADICAL-Pilot on Leadership-class Platforms André Merzky Matteo Turilli Mikhail Titov Aymen Al-Saadi S. Jha 23 33 0 26 Feb 2021
TorchMD: A deep learning framework for molecular simulations Stefan Doerr Maciej Majewski Adria Pérez Andreas Krämer C. Clementi Frank Noe T. Giorgino Gianni De Fabritiis AI4CE 125 173 0 22 Dec 2020
$NVIDIA SimNet^{TM}: an AI-accelerated multi-physics simulation framework$ NVIDIA SimNet^{TM}: an AI-accelerated multi-physics simulation framework O. Hennigh S. Narasimhan M. A. Nabian Akshay Subramaniam Kaustubh Tangsali M. Rietmann J. Ferrandis Wonmin Byeon Z. Fang S. Choudhry PINN AI4CE 127 128 0 14 Dec 2020
Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins A. Ramanathan Henglong Ma Akash Parvatikar C. Chennubhotla AI4CE 55 40 0 01 Dec 2020
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads Aymen Al-Saadi Dario Alfè Y. Babuji Agastya P. Bhati Ben Blaiszik ... A. Tsaris Matteo Turilli H. V. Dam S. Wan David Wifling 53 31 0 13 Oct 2020
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding Hyungro Lee Heng Ma Matteo Turilli D. Bhowmik S. Jha A. Ramanathan AI4CE 36 71 0 17 Sep 2019
Machine Learning for Molecular Dynamics on Long Timescales Frank Noé AI4CE 60 32 0 18 Dec 2018
Variational Encoding of Complex Dynamics Carlos X. Hernández H. Wayment-Steele Mohammad M. Sultan B. Husic Vijay S. Pande AI4CE 67 140 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
A Comprehensive Perspective on Pilot-Job Systems Matteo Turilli M. Santcroos S. Jha 42 70 0 17 Aug 2015