26 citations · 37 across the 9 of their papers we have counts for
4 papers · 1 filter
Assessing generative modeling approaches for free energy estimates in condensed matter
Maximilian Schebek, Jiajun He, Emil Hoffmann +3
The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multi…
Estimating Solvation Free Energies with Boltzmann Generators
Maximilian Schebek, Nikolas M. Froböse, Bettina G. Keller +1
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to en…
Scalable Boltzmann Generators for equilibrium sampling of large-scale materials
Maximilian Schebek, Frank Noé, Jutta Rogal
The use of generative models to sample equilibrium distributions of many-body systems, as first demonstrated by Boltzmann Generators, has attracted substantial interest due to thei…
Efficient mapping of phase diagrams with conditional Boltzmann Generators
Maximilian Schebek, Michele Invernizzi, Frank Noé +1
The accurate prediction of phase diagrams is of central importance for both the fundamental understanding of materials as well as for technological applications in material science…