Time-lagged autoencoders: Deep learning of slow collective variables for
molecular kinetics

Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics

30 October 2017

Frank Noé

Papers citing "Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics"

11 / 11 papers shown

Title
Al-Khwarizmi: Discovering Physical Laws with Foundation Models Christopher E. Mower Haitham Bou-Ammar AI4CE 101 2 0 03 Feb 2025
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 120 49 0 27 Feb 2020
VAMPnets: Deep learning of molecular kinetics Andreas Mardt Luca Pasquali Hao Wu Frank Noé 47 542 0 16 Oct 2017
Variational approach for learning Markov processes from time series data Hao Wu Frank Noé BDL AI4TS 12 261 0 14 Jul 2017
Deep Learning for Computational Chemistry Garrett B. Goh Nathan Oken Hodas Abhinav Vishnu AI4CE 32 674 0 17 Jan 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 122 127 0 20 Oct 2016
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 103 2,911 0 07 Oct 2016
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 229 149,474 0 22 Dec 2014
Variational cross-validation of slow dynamical modes in molecular kinetics R. McGibbon Vijay S. Pande 43 174 0 30 Jul 2014
A variational approach to modeling slow processes in stochastic dynamical systems Frank Noé Feliks Nuske 42 292 0 29 Nov 2012
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 57 1,581 0 12 Sep 2011