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2104.04797
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Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations
10 April 2021
Alexander Brace
I. Yakushin
Heng Ma
Anda Trifan
T. Munson
Ian Foster
A. Ramanathan
Hyungro Lee
Matteo Turilli
S. Jha
AI4CE
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Papers citing
"Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations"
13 / 13 papers shown
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
21
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
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
34
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
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