Solvation Free Energies from Neural Thermodynamic Integration
Paper • 2410.15815 • Published
AI & ML interests
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tbereau
authored 8
papers 2 months ago
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models
Paper • 2406.02313 • Published
Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions
Paper • 2506.15653 • Published
Data-Efficient Multidimensional Free Energy Estimation via Physics-Informed Score Learning
Paper • 2602.11098 • Published
Split-Flows: Measure Transport and Information Loss Across Molecular Resolutions
Paper • 2511.01464 • Published
Adversarial Reverse Mapping of Equilibrated Condensed-Phase Molecular Structures
Paper • 2003.07753 • Published
Interpretable Embeddings From Molecular Simulations Using Gaussian Mixture Variational Autoencoders
Paper • 1912.12175 • Published
Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
Paper • 2101.04996 • Published