Variational cross-validation of slow dynamical modes in molecular
kinetics

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Variational cross-validation of slow dynamical modes in molecular kinetics

30 July 2014

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

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Title
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 PINN AI4Cl AI4CE CML 108 77 0 21 May 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 49 32 0 12 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 98 107 0 28 Oct 2021
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 Stefan Klus Feliks Nuske B. Hamzi 55 59 0 27 May 2020
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 57 55 0 12 Jun 2019
Machine Learning for Molecular Dynamics on Long Timescales Frank Noé AI4CE 77 32 0 18 Dec 2018
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 H. Wayment-Steele Vijay S. Pande DRL 62 6 0 17 Mar 2018
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 Stefan Klus Ingmar Schuster Krikamol Muandet 93 122 0 05 Dec 2017
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 C. Wehmeyer Frank Noé AI4CE BDL 179 361 0 30 Oct 2017
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 Hao Wu Frank Noé BDL AI4TS 61 266 0 14 Jul 2017
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