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Neural Thermodynamic Integration: Free Energies from Energy-based
  Diffusion Models
v1v2 (latest)

Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models

4 June 2024
Bálint Máté
François Fleuret
Tristan Bereau
    DiffM
ArXiv (abs)PDFHTMLGithub

Papers citing "Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models"

4 / 4 papers shown
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning Potentials
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning PotentialsJournal of Chemical Theory and Computation (JCTC), 2025
Weilong Chen
Franz Görlich
Paul Fuchs
Julija Zavadlav
222
3
0
13 Oct 2025
Learning with springs and sticks
Learning with springs and sticks
Luis Mantilla Calderón
Alán Aspuru-Guzik
198
0
0
26 Aug 2025
RNE: plug-and-play diffusion inference-time control and energy-based training
RNE: plug-and-play diffusion inference-time control and energy-based training
Jiajun He
Jose Miguel Hernandez-Lobato
Yuanqi Du
Francisco Vargas
588
4
0
06 Jun 2025
Solvation Free Energies from Neural Thermodynamic Integration
Solvation Free Energies from Neural Thermodynamic IntegrationJournal of Chemical Physics (JCP), 2024
Bálint Máté
François Fleuret
Tristan Bereau
336
8
0
21 Oct 2024
1
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