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 and BSE calculations of heterostructures within an all-electron framework
Maximilian Schebek, Ignacio Gonzalez Oliva, Claudia Draxl
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing ele…