Transferable neural networks for enhanced sampling of protein dynamics

Transferable neural networks for enhanced sampling of protein dynamics

2 January 2018

Mohammad M. Sultan

H. Wayment-Steele

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Papers citing "Transferable neural networks for enhanced sampling of protein dynamics"

14 / 14 papers shown

Title
Enhanced Sampling with Machine Learning: A Review S. Mehdi Zachary Smith Lukas Herron Ziyue Zou P. Tiwary AI4CE 52 8 0 15 Jun 2023
Internal-Coordinate Density Modelling of Protein Structure: Covariance Matters Marloes Arts J. Frellsen Wouter Boomsma 78 1 0 27 Feb 2023
Knowledge-augmented Deep Learning and Its Applications: A Survey Zijun Cui Tian Gao Kartik Talamadupula Qiang Ji 112 20 0 30 Nov 2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu Zhenghao Wu Wujie Wang T. Xie S. Keten Rafael Gómez-Bombarelli Tommi Jaakkola 98 146 0 13 Oct 2022
Modeling Reservoir Release Using Pseudo-Prospective Learning and Physical Simulations to Predict Water Temperature X. Jia Shengyu Chen Yiqun Xie Haoyu Yang A. Appling S. Oliver Zhe Jiang DiffM 59 3 0 11 Feb 2022
Multiscale Simulations of Complex Systems by Learning their Effective Dynamics Pantelis R. Vlachas G. Arampatzis Caroline Uhler Petros Koumoutsakos AI4CE 107 150 0 24 Jun 2020
Machine learning for molecular simulation Frank Noé A. Tkatchenko K. Müller C. Clementi AI4CE 90 668 0 07 Nov 2019
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding Hyungro Lee Heng Ma Matteo Turilli D. Bhowmik S. Jha A. Ramanathan AI4CE 54 71 0 17 Sep 2019
Capabilities and Limitations of Time-lagged Autoencoders for Slow Mode Discovery in Dynamical Systems Wei Chen Hythem Sidky Andrew L. Ferguson 76 36 0 02 Jun 2019
Nonlinear Discovery of Slow Molecular Modes using State-Free Reversible VAMPnets Wei Chen Hythem Sidky Andrew L. Ferguson 48 100 0 09 Feb 2019
Taming VAEs Danilo Jimenez Rezende Fabio Viola DRL CML 72 186 0 01 Oct 2018
Predictive Collective Variable Discovery with Deep Bayesian Models M. Schöberl N. Zabaras P. Koutsourelakis 66 34 0 18 Sep 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
Automated design of collective variables using supervised machine learning Mohammad M. Sultan Vijay S. Pande 84 123 0 28 Feb 2018