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Variational cross-validation of slow dynamical modes in molecular
  kinetics
v1v2v3 (latest)

Variational cross-validation of slow dynamical modes in molecular kinetics

30 July 2014
R. McGibbon
Vijay S. Pande
ArXiv (abs)PDFHTML

Papers citing "Variational cross-validation of slow dynamical modes in molecular kinetics"

17 / 17 papers shown
Title
Discovering Causal Relations and Equations from Data
Discovering Causal Relations and Equations from Data
Gustau Camps-Valls
Andreas Gerhardus
Urmi Ninad
Gherardo Varando
Georg Martius
E. Balaguer-Ballester
Ricardo Vinuesa
Emiliano Díaz
L. Zanna
Jakob Runge
PINNAI4ClAI4CECML
108
77
0
21 May 2023
GraphVAMPNet, using graph neural networks and variational approach to
  markov processes for dynamical modeling of biomolecules
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules
Mahdi Ghorbani
Samarjeet Prasad
Jeffery B. Klauda
B. Brooks
GNN
49
32
0
12 Jan 2022
Deeptime: a Python library for machine learning dynamical models from
  time series data
Deeptime: a Python library for machine learning dynamical models from time series data
Moritz Hoffmann
Martin K. Scherer
Tim Hempel
Andreas Mardt
Brian M. de Silva
...
Stefan Klus
Hao Wu
N. Kutz
Steven L. Brunton
Frank Noé
AI4CE
98
107
0
28 Oct 2021
Coarse Graining Molecular Dynamics with Graph Neural Networks
Coarse Graining Molecular Dynamics with Graph Neural Networks
B. Husic
N. Charron
Dominik Lemm
Jiang Wang
Adria Pérez
...
Yaoyi Chen
Simon Olsson
Gianni De Fabritiis
Frank Noé
C. Clementi
AI4CE
125
162
0
22 Jul 2020
Kernel-based approximation of the Koopman generator and Schrödinger
  operator
Kernel-based approximation of the Koopman generator and Schrödinger operator
Stefan Klus
Feliks Nuske
B. Hamzi
55
59
0
27 May 2020
Machine learning for molecular simulation
Machine learning for molecular simulation
Frank Noé
A. Tkatchenko
K. Müller
C. Clementi
AI4CE
90
668
0
07 Nov 2019
High-resolution Markov state models for the dynamics of Trp-cage
  miniprotein constructed over slow folding modes identified by state-free
  reversible VAMPnets
High-resolution Markov state models for the dynamics of Trp-cage miniprotein constructed over slow folding modes identified by state-free reversible VAMPnets
Hythem Sidky
Wei Chen
Andrew L. Ferguson
57
55
0
12 Jun 2019
Machine Learning for Molecular Dynamics on Long Timescales
Machine Learning for Molecular Dynamics on Long Timescales
Frank Noé
AI4CE
77
32
0
18 Dec 2018
Variational Selection of Features for Molecular Kinetics
Variational Selection of Features for Molecular Kinetics
Martin K. Scherer
B. Husic
Moritz Hoffmann
Fabian Paul
Hao Wu
Frank Noé
94
50
0
28 Nov 2018
Note: Variational Encoding of Protein Dynamics Benefits from Maximizing
  Latent Autocorrelation
Note: Variational Encoding of Protein Dynamics Benefits from Maximizing Latent Autocorrelation
H. Wayment-Steele
Vijay S. Pande
DRL
62
6
0
17 Mar 2018
Transferable neural networks for enhanced sampling of protein dynamics
Transferable neural networks for enhanced sampling of protein dynamics
Mohammad M. Sultan
H. Wayment-Steele
Vijay S. Pande
DRL
73
101
0
02 Jan 2018
Eigendecompositions of Transfer Operators in Reproducing Kernel Hilbert
  Spaces
Eigendecompositions of Transfer Operators in Reproducing Kernel Hilbert Spaces
Stefan Klus
Ingmar Schuster
Krikamol Muandet
93
122
0
05 Dec 2017
Variational Encoding of Complex Dynamics
Variational Encoding of Complex Dynamics
Carlos X. Hernández
H. Wayment-Steele
Mohammad M. Sultan
B. Husic
Vijay S. Pande
AI4CE
91
140
0
23 Nov 2017
Time-lagged autoencoders: Deep learning of slow collective variables for
  molecular kinetics
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics
C. Wehmeyer
Frank Noé
AI4CEBDL
179
361
0
30 Oct 2017
VAMPnets: Deep learning of molecular kinetics
VAMPnets: Deep learning of molecular kinetics
Andreas Mardt
Luca Pasquali
Hao Wu
Frank Noé
81
550
0
16 Oct 2017
Variational approach for learning Markov processes from time series data
Variational approach for learning Markov processes from time series data
Hao Wu
Frank Noé
BDLAI4TS
61
266
0
14 Jul 2017
Variational Koopman models: slow collective variables and molecular
  kinetics from short off-equilibrium simulations
Variational Koopman models: slow collective variables and molecular kinetics from short off-equilibrium simulations
Hao Wu
Feliks Nuske
Fabian Paul
Stefan Klus
P. Koltai
Frank Noé
159
128
0
20 Oct 2016
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