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Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
This paper corresponds to an invited oral contribution to the session 5A organised by the IAU inter-commission B2-B5 working group (WG) "Laboratory Astrophysics Data Compilation, Validation and Standardization: from the Laboratory to FAIR…
Data centers have become ubiquitous for today's businesses. From banks to startups, they rely on cloud infrastructure to deploy user applications. In this context, it is vital to provide users with application performance guarantees.…
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…
The handling of units in an automated way by software systems can be a cumbersome procedure when the units are parsed as strings. Software systems parsing units have to take into account extensive tables of unit names, not always identical…
With the rapid development of virtualization techniques, cloud data centers allow for cost effective, flexible, and customizable deployments of applications on virtualized infrastructure. Virtual machine (VM) placement aims to assign each…
Materials science is becoming increasingly more reliant on digital data to facilitate progress in the field. Due to a large diversity in its scope, breadth, and depth, organizing the data in a standard way to optimize the speed and creative…
The exponential increase of availability of digital data and the necessity to process it in business and scientific fields has literally forced upon us the need to analyze and mine useful knowledge from it. Traditionally data mining has…
Quantum technology is approaching a level of maturity, recently demonstrated in space-borne experiments and in-field measurements, which would allow for adoption by non-specialist users. Parallel advancements made in microprocessor-based…
Cloud computing is widely adopted by corporate as well as retail customers to reduce the upfront cost of establishing computing infrastructure. However, switching to the cloud based services poses a multitude of questions, both for…
Yamdb (Yet another materials data base) addresses the need to provide thermophysical properties of liquid metals and molten salts in an easily accessible manner. Mathematical relations describing material properties - usually determined by…
Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration steps, microsecond simulations generate billions of time…
At present each neutron scattering facility has its own set of data treatment software, normally based on a proprietary data format. The travelling scientist is either forced to continually learn new software or to write conversion routines…
Supervised machine learning (ML) is used extensively in biology and deserves closer scrutiny. The DOME recommendations aim to enhance the validation and reproducibility of ML research by establishing standards for key aspects such as data…
Data centres are growing in numbers and size, and their networks expanding to carry larger amounts of traffic. The traffic profile is constantly varying, particularly in cloud data centres where tenants arrive, leave, and may change their…
The AMIDER, Advanced Multidisciplinary Integrated-Database for Exploring new Research, is a newly developed research data catalog to demonstrate an advanced database application. AMIDER is characterized as a multidisciplinary database…
The goal of future quantum networks is to enable new internet applications that are impossible to achieve using solely classical communication. Up to now, demonstrations of quantum network applications and functionalities on quantum…
Visualization, from simple line plots to complex high-dimensional visual analysis systems, has established itself throughout numerous domains to explore, analyze, and evaluate data. Applying such visualizations in the context of simulation…
Data movement between the CPU and main memory is a first-order obstacle against improving performance, scalability, and energy efficiency in modern systems. Computer systems employ a range of techniques to reduce overheads tied to data…
Quantum computers promise polynomial or exponential speed-up in solving certain problems compared to classical computers. However, in practical use, there are currently a number of fundamental technical challenges. One of them concerns the…