Statistically Optimal Force Aggregation for Coarse-Graining Molecular
Dynamics

Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics

Journal of Physical Chemistry Letters (JPCL), 2023

14 February 2023

Andreas Krämer

Aleksander E. P. Durumeric

Frank Noé

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Papers citing "Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics"

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Title
Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models Michael Plainer Hao Wu Leon Klein Stephan Günnemann Frank Noé DiffM 182 8 0 20 Jun 2025
Universally applicable and tunable graph-based coarse-graining for Machine learning force fields Christoph Brunken Sebastien Boyer Mustafa Omar Martin Maarand Olivier Peltre Solal Attias Bakary Diallo Anastasia Markina Olaf Othersen Oliver E. Bent OOD AI4CE 183 1 0 24 Mar 2025
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein ThermodynamicsJournal of Chemical Theory and Computation (JCTC), 2024 Antonio Mirarchi Raúl P. Peláez Guillem Simeon Gianni De Fabritiis 221 7 0 26 Sep 2024
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks Emily Shinkle Aleksandra Pachalieva Riti Bahl Sakib Matin Brendan Gifford G. Craven Nicholas Lubbers 138 8 0 17 Jun 2024
Navigating protein landscapes with a machine-learned transferable coarse-grained modelNature Chemistry (Nat. Chem.), 2023 N. Charron Felix Musil Andrea Guljas Yaoyi Chen Klara Bonneau ... B. Husic Ankit Patel Gianni De Fabritiis Frank Noé C. Clementi AI4CE 174 25 0 27 Oct 2023
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein TracesJournal of Chemical Theory and Computation (JCTC), 2023 Michael S. Jones Kirill Shmilovich Andrew L. Ferguson DiffM 170 23 0 23 Jul 2023
Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics Mathias Jacob Schreiner Ole Winther Simon Olsson OOD AI4CE 299 20 0 29 May 2023