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Computing Absolute Free Energy with Deep Generative Models

Journal of Physical Chemistry B (J. Phys. Chem. B), 2020

1 May 2020

Xinqiang Ding

Bin W. Zhang

ArXiv (abs)PDF HTML

Papers citing "Computing Absolute Free Energy with Deep Generative Models"

7 / 7 papers shown

Path Gradients after Flow Matching

Lorenz Vaitl

Leon Klein

385

15 May 2025

Transferable Boltzmann Generators

Leon Klein

Frank Noé

529

20 Jun 2024

Active learning of Boltzmann samplers and potential energies with quantum mechanical accuracy

282

29 Jan 2024

Equivariant flow matchingNeural Information Processing Systems (NeurIPS), 2023

Leon Klein

Andreas Krämer

Frank Noé

414

124

26 Jun 2023

Learned Mappings for Targeted Free Energy Perturbation between Peptide ConformationsJournal of Chemical Physics (JCP), 2023

S. Y. Willow

Lulu Kang

David D. L. Minh

136

24 Jun 2023

Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation

Soo-Jung Lee

Amr H. Mahmoud

M. Lill

217

23 Feb 2023

Contrastive Learning of Coarse-Grained Force FieldsJournal of Chemical Theory and Computation (JCTC), 2022

Xinqiang Ding

Bin W. Zhang

216

22 May 2022