Multitask machine learning of collective variables for enhanced sampling of rare events

7 December 2020

Papers citing "Multitask machine learning of collective variables for enhanced sampling of rare events"

6 / 6 papers shown

Title
Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques Tuğçe Gökdemir Jakub Rydzewski 144 4 0 31 Dec 2024
Generalized Flow Matching for Transition Dynamics Modeling Haibo Wang Yuxuan Qiu Yanze Wang Rob Brekelmans Yuanqi Du 109 2 0 19 Oct 2024
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation Soojung Yang Juno Nam Johannes C. B. Dietschreit Rafael Gómez-Bombarelli DiffM 80 10 0 02 Feb 2024
Enhanced Sampling with Machine Learning: A Review S. Mehdi Zachary Smith Lukas Herron Ziyue Zou P. Tiwary AI4CE 62 8 0 15 Jun 2023
Differentiable Simulations for Enhanced Sampling of Rare Events Martin Sípka Johannes C. B. Dietschreit Lukáš Grajciar Rafael Gómez-Bombarelli 146 11 0 09 Jan 2023
Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths Lars Holdijk Yuanqi Du F. Hooft P. Jaini B. Ensing Max Welling 117 35 0 27 Jun 2022