Machine Learning of coarse-grained Molecular Dynamics Force Fields

Machine Learning of coarse-grained Molecular Dynamics Force Fields

4 December 2018

Nicholas E. Charron

Gianni De Fabritiis

Frank Noe

Papers citing "Machine Learning of coarse-grained Molecular Dynamics Force Fields"

13 / 13 papers shown

Title
Graph-Aware Isomorphic Attention for Adaptive Dynamics in Transformers Markus J. Buehler AI4CE 80 2 0 04 Jan 2025
The dark side of the forces: assessing non-conservative force models for atomistic machine learning Filippo Bigi Marcel F. Langer Michele Ceriotti AI4CE 156 9 0 16 Dec 2024
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 144 49 0 27 Feb 2020
Deep Generative Markov State Models Hao Wu Andreas Mardt Luca Pasquali Frank Noe AI4CE 28 60 0 19 May 2018
Regularisation of Neural Networks by Enforcing Lipschitz Continuity Henry Gouk E. Frank Bernhard Pfahringer M. Cree 106 473 0 12 Apr 2018
Less is more: sampling chemical space with active learning Justin S. Smith B. Nebgen Nicholas Lubbers Olexandr Isayev A. Roitberg 47 604 0 28 Jan 2018
Sparse learning of stochastic dynamic equations L. Boninsegna Feliks Nuske C. Clementi 27 215 0 06 Dec 2017
Variational Encoding of Complex Dynamics Carlos X. Hernández H. Wayment-Steele Mohammad M. Sultan B. Husic Vijay S. Pande AI4CE 49 138 0 23 Nov 2017
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics C. Wehmeyer Frank Noé AI4CE BDL 145 358 0 30 Oct 2017
VAMPnets: Deep learning of molecular kinetics Andreas Mardt Luca Pasquali Hao Wu Frank Noé 57 542 0 16 Oct 2017
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics Linfeng Zhang Jiequn Han Han Wang R. Car E. Weinan 44 1,130 0 30 Jul 2017
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 776 149,474 0 22 Dec 2014
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 115 1,581 0 12 Sep 2011