Machine Learning for Molecular Dynamics on Long Timescales

Machine Learning for Molecular Dynamics on Long Timescales

18 December 2018

Frank Noé

Papers citing "Machine Learning for Molecular Dynamics on Long Timescales"

7 / 7 papers shown

Title
Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations Alexander Brace I. Yakushin Heng Ma Anda Trifan T. Munson Ian Foster A. Ramanathan Hyungro Lee Matteo Turilli S. Jha AI4CE 27 19 0 10 Apr 2021
Physics-aware, probabilistic model order reduction with guaranteed stability Sebastian Kaltenbach P. Koutsourelakis DiffM AI4CE 16 15 0 14 Jan 2021
Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins A. Ramanathan Henglong Ma Akash Parvatikar C. Chennubhotla AI4CE 23 40 0 01 Dec 2020
Machine learning for molecular simulation Frank Noé A. Tkatchenko K. Müller C. Clementi AI4CE 16 642 0 07 Nov 2019
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics C. Wehmeyer Frank Noé AI4CE BDL 111 356 0 30 Oct 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 107 126 0 20 Oct 2016
Estimation and uncertainty of reversible Markov models Benjamin Trendelkamp-Schroer Hao Wu Fabian Paul Frank Noé 73 129 0 19 Jul 2015