Variational Selection of Features for Molecular Kinetics

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Variational Selection of Features for Molecular Kinetics

28 November 2018

Martin K. Scherer

Moritz Hoffmann

Frank Noé

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Papers citing "Variational Selection of Features for Molecular Kinetics"

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Title
Temporal Subspace Clustering for Molecular Dynamics Data Anna Beer Martin Heinrigs Claudia Plant Ira Assent 49 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 17 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 49 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