For the discovery of new materials in the field of energy storage, catalysis, and biological processes, molecular dynamics (MD) simulations are an indispensable computational tool. We can achieve highly accurate representations of the potential energy landscape of diverse molecular systems with ab-initio molecular dynamics (AIMD) simulations, but at the cost of high computational time which...
The intricate and unstable nature of corrosion in iron-based materials, such as in archaeological materials, necessitates advanced non-destructive methods for compositional analysis and phase segmentation. The accurate quantitative clustering of these compounds requires a robust analytical framework capable of delineating the various phases present in the thick and irregular corrosion layers....
Wood is a heterogeneous biological material, which has a hierarchical structure extending from the molecular level to the macroscopic scale. X-ray and neutron scattering methods are particularly suited for studying wood, because they cover a large portion of the structural hierarchy and allow characterization of samples under various conditions. Wide-angle X-ray scattering (WAXS) detects the...
With the continuous enhancement of experimental capabilities at scientific user facilities, the demand for computational tools that seamlessly guide users through their data lifecycle grows exponentially. These tools play an important role in facilitating the application of machine learning (ML) techniques to accelerate materials discovery. In light of this, MLExchange introduces a...
Removal or cancellation of noise has wide-spread applications for imaging and acoustics. In every-day-life applications - such as image restoration - denoising may even include generative aspects, which are unfaithful to the ground truth. For scientific use, however, denoising must reproduce the ground truth accurately. Denoising scientific data is further challenged by unknown noise profiles....
