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Geochemical mapping of risk element concentrations in soils is performed in countries around the world. It results in large datasets of high analytical quality, which can be used to identify soils that violate individual legislative limits…
Minerals play a critical role in the advanced energy technologies necessary for decarbonization, but characterizing mineral deposits hidden underground remains costly and challenging. Inspired by recent progress in generative modeling, we…
Compositionality is a key feature of process algebras which is often cited as one of their advantages as a modelling technique. It is certainly true that in biochemical systems, as in many other systems, model construction is made easier in…
Many areas of machine learning and science involve large linear algebra problems, such as eigendecompositions, solving linear systems, computing matrix exponentials, and trace estimation. The matrices involved often have Kronecker,…
Volatility-dependent fractionation of the rock-forming elements at high temperatures is an early, widespread process during formation of the earliest solids in protoplanetary disks. Equilibrium condensation calculations allow prediction of…
A major limitation and a continuing source of confusion in the interpretation of molecular line observations has been the large degree of chemical complexity that is observed in star-forming molecular cores. The past decade has seen…
A data table which is arranged according to two factors can often be considered as a compositional table. An example is the number of unemployed people, split according to gender and age classes. Analyzed as compositions, the relevant…
Equations of motion that recognize biochemical patterns are described. The equations are partial differential equations in a continuous multiple component system in which adequate initial and boundary conditions are given. The biochemical…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…
Fundamental differences between materials originate from the unique nature of their constituent chemical elements. Before specific differences emerge according to the precise ratios of elements in a given crystal structure, a material can…
Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and…
Integrating microbial activity into underground hydrogen storage models is crucial for simulating long-term reservoir behavior. In this work, we present a coupled framework that incorporates bio-geochemical reactions and compositional flow…
How does molecular complexity emerge and evolve during the process leading to the formation of a planetary system? Astrochemistry is experiencing a golden age, marked by significant advancements in the observation and understanding of the…
In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. However, there are a number of technical and practical challenges…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
The versatile physical properties of heterogeneous materials are intimately related to their complex microstructures, which can be statistically characterized and modelled using various spatial correlation functions containing key…
RAG-based QA has emerged as a powerful method for processing long industrial documents. However, conventional text chunking approaches often neglect complex and long industrial document structures, causing information loss and reduced…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
Lithology classification in well logs is a fundamental geoscience data mining task that aims to infer rock types from multi dimensional geophysical sequences. Despite recent progress, existing approaches typically formulate the problem as a…