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Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules
26 September 2022
Dimitris Nasikas
E. Ricci
George Giannakopoulos
V. Karkaletsis
D. Theodorou
Niki Vergadou
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Papers citing
"Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules"
2 / 2 papers shown
Title
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls
E. Ricci
George Giannakopoulos
V. Karkaletsis
D. Theodorou
Niki Vergadou
AI4CE
27
9
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
38
158
0
22 Jul 2020
1