26 citations · 37 across the 9 of their papers we have counts for
9 papers
JANUS: A Multi-modal Foundation Neural Sampler for Disordered Materials
Denis Blessing, Mouyang Cheng, Maximilian Schebek +4
Disordered materials are central to modern technologies, from high-performance alloys to quantum devices, yet understanding and designing them requires exploring an enormous space…
Boltzmann Generators for Condensed Matter via Riemannian Flow Matching
Emil Hoffmann, Maximilian Schebek, Leon Klein +2
Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its poten…
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…
Phonon-mediated renormalization of exciton energies and absorption spectra in polar semiconductors
Maximilian Schebek, Pasquale Pavone, Claudia Draxl +1
We investigate the influence of vibrational screening on the excitonic and optical properties of solids based on first-principles electronic-structure calculations. We solve the Be…
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…
Chirality of Valley Excitons in Monolayer Transition-Metal Dichalcogenides
Fabio Caruso, Maximilian Schebek, Yiming Pan +2
By enabling control of valley degrees of freedom in transition-metal dichalcogenides, valley-selective circular dichroism has become a key concept in valleytronics. In this manuscr…