Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls

26 September 2022

Papers citing "Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls"

3 / 3 papers shown

Title
Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics Andreas Krämer Aleksander E. P. Durumeric N. Charron Yaoyi Chen C. Clementi Frank Noé AI4CE 17 20 0 14 Feb 2023
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules Dimitris Nasikas E. Ricci George Giannakopoulos V. Karkaletsis D. Theodorou Niki Vergadou 28 6 0 26 Sep 2022
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni de Fabritiis Frank Noé C. Clementi AI4CE 35 158 0 22 Jul 2020