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Predicting which crystalline modifications can be present in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima…
Compositional disorder induces myriad captivating phenomena in perovskites. Target-driven discovery of perovskite solid solutions has been a great challenge due to the analytical complexity introduced by disorder. Here, we demonstrate that…
Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves…
The spatial distribution of Galactic stars with different chemical abundances encodes information on the processes that drove the formation and evolution of the Milky Way. Survey selection functions are indispensable for analysing…
Thermochemistry, ray-tracing radiation, and radiation-matter interactions are important processes which are computationally difficult to model in astrophysical simulations, addressed by introducing novel algorithms optimized for…
Process mining offers techniques to exploit event data by providing insights and recommendations to improve business processes. The growing amount of algorithms for process discovery has raised the question of which algorithms perform best…
The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive…
Compositional data analysis is concerned with multivariate data that have a constant sum, usually 1 or 100\%. These are data often found in biochemistry and geochemistry, but also in the social sciences, when relative values are of interest…
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…
The metallicity structure of stellar halos encodes the fossil record of galaxy assembly, tracing the chemical evolution and dynamical imprint of past mergers. Using five Milky Way-mass halos from the Aquarius simulations, we introduce an…
Galactic Archaeology, i.e. the use of chemo-dynamical information for stellar samples covering large portions of the Milky Way to infer the dominant processes involved in its formation and evolution, is now a powerful method thanks to the…
The aim of Galactic Archaeology is to recover the evolutionary history of the Milky Way from its present day kinematical and chemical state. Because stars move away from their birth sites, the current dynamical information alone is not…
Process mining enables the analysis of complex systems using event data recorded during the execution of processes. Specifically, models of these processes can be discovered from event logs, i.e., sequences of events. However, the recorded…
Cryo-EM data processing typically focuses on the structure of the main conformational state under investigation and discards images that belong to other states. This approach can reach atomic resolution, but ignores vast amounts of valuable…
A central topic in extragalactic astronomy is understanding the formation and evolutionary histories of galaxies. These systems often comprise multiple structural components with distinct physical and dynamical properties, making it…
The mixing of magmas is a fundamental process in the Earth system causing extreme compositional variations in igneous rocks. This process can develop with different intensities both in space and time, making the interpretation of…
In this paper we first describe the class of log-Gaussian Cox processes (LGCPs) as models for spatial and spatio-temporal point process data. We discuss inference, with a particular focus on the computational challenges of likelihood-based…
Traditional analysis of marked spatial point processes often relies on global summary statistics, which tend to obscure local spatial heterogeneity by averaging dependencies across the entire observation window. To overcome this limitation,…
Understanding material composition-structure-function relationships is of critical importance for the design and discovery of novel functional materials. While most such studies focus on individual materials, we conducted a global mapping…
Glass is a microscopically disordered, solid form of matter that results when a fluid is cooled or compressed in such a fashion that it does not crystallise. Almost all types of materials are capable of glass formation -- polymers, metal…