Marcel Müller
- CREST—A program for the exploration of low-energy molecular chemical space
2024/03/21 by Philipp Pracht, Stefan Grimme, Christoph Bannwarth +11 · 44 citations
Chemical Engineering · Chemistry · Materials Science · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Various Chemistry Research Topics
- BayBE: a Bayesian Back End for experimental planning in the low-to-no-data regime
2025/01/01 by Martin Fitzner, Adrian Šošić, Alexander V. Hopp +7 · 2 voices · 3 citations
Materials Science · Mathematics · Computer Science · #Machine Learning in Materials Science #Statistical Methods in Clinical Trials #Computational Drug Discovery Methods
- Chemical Space Exploration with Artificial “Mindless” Molecules
2025/09/02 by Thomas Gasevic, Marcel Müller, Jonathan Schöps +4 · 1 voice · 2 citations
Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Crystallography and molecular interactions
- g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
2025/06/23 by Thomas Froitzheim, Marcel Müller, Andreas Hansen +1 · 1 voice · 2 citations
Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Surface and Thin Film Phenomena #Electron and X-Ray Spectroscopy Techniques