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cond-mat.stat-mech2024★ 6 cited
Solvation Free Energies from Neural Thermodynamic Integration
Bálint Máté, François Fleuret, Tristan Bereau
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The int…
cond-mat.stat-mech2024★ 11 cited
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models
Bálint Máté, François Fleuret, Tristan Bereau
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI…