Czech scientists increasingly harness LUMI to power their research

In the 34th Open Access Grant Competition of IT4Innovations National Supercomputing Center, a total of 88 projects were awarded computational resources. Of these, 35 projects received access to the LUMI supercomputer – 18 to its GPU partition, seven to the CPU partition, and the remainder to both. The allocated resources can be used for one-year projects until May 2026.

Most principal investigators of the projects awarded LUMI resources are affiliated with the Czech Academy of Sciences (9 projects), Charles University in Prague (6), Czech Technical University in Prague (5), and Brno University of Technology (4).
Two of the awarded projects focus on the application of artificial intelligence in biosciences, aiming to accelerate drug discovery and improve osteoporosis diagnosis, while a third explores atomic-scale mechanisms in advanced materials. Together, they demonstrate how Czech researchers are leveraging EuroHPC’s world-class infrastructure to push the frontiers of science and innovation across disciplines.

All-Atom Any-Modality Molecular Diffusion Model for Biomolecule Design

Call: 34th Open Access Grant Competition; OPEN-34-1
Researcher: Anton Bushuiev
Institution: Czech Technical University in Prague, CIIRC
Field: Biosciences

Researchers at CIIRC CTU will harness the power of one of Europe’s most powerful supercomputers, LUMI, to develop artificial intelligence that assists in the design of new medicines. This advanced model learns from three-dimensional images of molecules how they interact – or, conversely, compete – with one another. Using these insights, it can propose new compounds that precisely target molecules associated with diseases such as viral infections or cancer. Scientists will then test these designs in the laboratory to verify their effectiveness. The resulting tool will also be made available to the wider scientific and medical communities.

This research is part of the CLARA Centre of Excellence, funded by the Johannes Amos Comenius Programme.

Artificial intelligence for improved diagnosis and treatment of osteoporosis

Call: 34th Open Access Grant Competition; OPEN-34-72
Researcher: Martin Špetlík
Institution: Technical University of Liberec
Field: Biosciences

A research team from the Technical University of Liberec is using the LUMI supercomputer to create an extended dataset of clinical CT bone scans through generative machine learning models. The aim is to gain a deeper understanding of how differences in bone shape and structure between individuals relate to bone remodelling – a process essential for healthy bone function.

The scientists are investigating whether CT scans can reveal the degree of mechanical loading experienced by patients’ bones. Such insights could pave the way for more precise and individually targeted treatment of osteoporosis. To address the shortage of available clinical data, they are generating realistic synthetic CT scans using advanced generative neural networks.

The findings could contribute to earlier diagnosis, more effective treatment and fracture prevention, thereby reducing both the health and economic burden of an ageing population.

This research is part of the Czech Science Foundation project GA CR 24-10862S – Data-driven modelling of bone morphology and mineral density.

Exploring the mechanisms of plasticity in nitinol

Call: 34th Open Access Grant Competition; OPEN-34-88 (multi-year)
Researcher: Miroslav Černý
Institution: CEITEC
Field: Material Sciences

Image: An atomistic simulation of plastic deformation in the martensitic structure of Nitinol. Within this structure, researchers have identified a new plastic deformation mechanism – known as kwinking (a term coined by combining twinning and kinking) – which merges the processes of twinning and anisotropic plastic slip.

A research team from CEITEC, Brno University of Technology and the Czech Academy of Sciences is harnessing the power of the Karolina, LUMI and Barbora supercomputers to study in detail the properties of a nickel–titanium alloy – Nitinol (NiTi). Thanks to its ability to return to its original shape after deformation and subsequent heating – a phenomenon known as shape memory – Nitinol is a unique material with a wide range of applications, from medical devices to technical components. In addition to its shape memory effect, Nitinol also displays a surprisingly high ductility, i.e. the capacity for plastic deformation.

This remarkable combination of properties stems from mechanisms at the atomic level that remain largely unexplored. To uncover them, scientists are employing novel approaches in atomic simulations based on machine learning and quantum-mechanical calculations, which now make it possible to reconstruct the behaviour of materials down to the level of individual atoms.

The research, carried out within the Czech Science Foundation project GA CR 25-16285S, “Kwinking concept in NiTi shape memory alloy”, paves the way for the development of new materials that combine the unique features of shape memory alloys with the high toughness of materials utilising TRIP and TWIP mechanisms.

This article was originally published on the IT4Innovations website.

Copyrights of the images belong to the respective research groups.