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Variational Selection of Features for Molecular Kinetics
28 November 2018
Martin K. Scherer
B. Husic
Moritz Hoffmann
Fabian Paul
Hao Wu
Frank Noé
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Papers citing
"Variational Selection of Features for Molecular Kinetics"
12 / 12 papers shown
Title
Temporal Subspace Clustering for Molecular Dynamics Data
Anna Beer
Martin Heinrigs
Claudia Plant
Ira Assent
55
0
0
31 Jul 2024
Reaction coordinate flows for model reduction of molecular kinetics
Hao Wu
Frank Noé
99
12
0
11 Sep 2023
Improving Estimation of the Koopman Operator with Kolmogorov-Smirnov Indicator Functions
Van A. Ngo
Yen Ting Lin
D. Perez
25
0
0
09 Jun 2023
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
51
32
0
12 Jan 2022
Deep Generative Modeling for Volume Reconstruction in Cryo-Electron Microscopy
Claire Donnat
Axel Levy
Frédéric Poitevin
Ellen D. Zhong
Nina Miolane
65
37
0
08 Jan 2022
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
101
107
0
28 Oct 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
161
174
0
22 Dec 2020
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
Machine learning for protein folding and dynamics
Frank Noé
Gianni De Fabritiis
C. Clementi
AI4CE
121
138
0
22 Nov 2019
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
Hythem Sidky
Wei Chen
Andrew L. Ferguson
74
55
0
12 Jun 2019
Machine Learning for Molecular Dynamics on Long Timescales
Frank Noé
AI4CE
77
32
0
18 Dec 2018
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