Related papers: GeoCoDA: Recognizing and Validating Structural Pro…

Mineral exploration in biogeochemistry is related to the detection of anomalies in soil, which is driven by many factors and thus a complex problem. Mik\v{s}ov\'a, Rieser, and Filzmoser (2019) have introduced a method for the identification…

The development of John Aitchison's approach to compositional data analysis is followed since his paper read to the Royal Statistical Society in 1982. Aitchison's logratio approach, which was proposed to solve the problematic aspects of…

Hydrogeochemical data may be seen as a point cloud in a multi-dimensional space. Each dimension of this space represents a hydrogeochemical parameter (i.e. salinity, solute concentration, concentration ratio, isotopic composition...). While…

In certain fields where compositional data are studied, the compositional components, called parts, can be combined into certain subsets, called amalgamations, that are based on domain knowledge. Furthermore, these subsets can form a…

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…

The common approach to compositional data analysis is to transform the data by means of logratios. Logratios between pairs of compositional parts (pairwise logratios) are the easiest to interpret in many research problems. When the number…

Detecting subcropping mineralizations but also deeply buried mineralizations is one important goal in geochemical exploration. The identification of useful indicators for mineralization is a difficult task as mineralization might be…

Recent studies on metamorphic petrology as well as microstructural observations suggest the influence of mechanical effects upon chemically active metamorphic minerals. Thus, the understanding of such a coupling is crucial to describe the…

Stars are fossils that retain the history of their host galaxies. Elements heavier than helium are created inside stars and are ejected when they die. From the spatial distribution of elements in galaxies, it is therefore possible to…

Lithology classification aims to infer subsurface rock types from well-logging signals, supporting downstream applications like reservoir characterization. Despite substantial progress, most existing methods still treat lithology…

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…

Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…

The approach to analysing compositional data has been dominated by the use of logratio transformations, to ensure exact subcompositional coherence and, in some situations, exact isometry as well. A problem with this approach is that data…

Manual interpretation of data collected from drill holes for mineral or oil and gas exploration is time-consuming and subjective. Identification of geological boundaries and distinctive rock physical property domains is the first step of…

The discovery of materials with tailored properties is increasingly reliant on computational methods. However, the fragmented landscape of existing software often hinders the seamless integration of large-scale structure prediction with…

Compositional data are characterized by the fact that their elemental information is contained in simple pairwise logratios of the parts that constitute the composition. While pairwise logratios are typically easy to interpret, the number…

Viscosity in the metallurgical and glass industry plays a fundamental role in its production processes, also in the area of geophysics. As its experimental measurement is financially expensive, also in terms of time, several mathematical…

Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…

This paper presents a review of ideas that interconnect Astrochemistry and Galactic Dynamics. Since these two areas are vast and not recent, each one has already been covered separately by several reviews. After a general historical…

Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…