We mediate efficient utilisation of our leading national supercomputing infrastructure in order to increase the competitiveness and innovation of Czech science and industry. IT4Innovations primarily provides computational resources to researchers and academics from the Czech Republic within Open Access Grant Competitions. From 2013 to the end of 2022, 1,719 projects in various scientific fields, such as new materials and drug design, physics laws discovery, engineering problems, rendering, and scientific data visualisation, to projects addressing cybersecurity, advanced data analytics, and AI tasks, have received computational resources.
Computational resources allocated within Open Access Grant Competitions by scientific disciplines [%]
Computational resources allocated within the Open Access Grant Competitions by institutions [%]
selected projects from 28th open access grant competition
High Performance Language Technologies (HPLT)
Call: 28th Open Access Grant Competition; OPEN-28-66
Researcher: David Antoš
Large language models (LLMs) are behind recent progress in Artificial Intelligence, especially in using natural language when communicating with computers. Pre-trained LLMs are in regular use by chatbots and search engines. Moreover, they make recommendations, classify speech and documents, and make many similar applications possible. LLM training is the domain of a few large companies, which usually do not pay much attention to reproducibility, bias minimisation, and energy efficiency, as well as equal treatment of all languages.
The goal of the HPLT project, coordinated by Charles University in Prague and supported by the Horizon Europe programme is to train open language models for over 50 languages. The project will ingest over 7 PB of archived web pages, parallel corpora, and other sources. Using IT4I computational resources, the largest collection of open, reproducible language and translation models will be built. The project will keep track of how the data has been extracted and how the models have been built, ensuring the highest standards of open science, reproducibility, and transparency.
Parkinson's disease is a neurodegenerative disorder with no known cure. In this project, a research team from the Department of Physical Chemistry and the Laboratory of Growth Regulators at Palacký University Olomouc will try to develop disease-modifying therapy agents for sporadic Parkinson's disease using molecular modelling methods. The team will use collections of ligands from various databases, such as DrugBank and the Human Metabolome Database. These ligands will then be used in screening of selected cannabinoid receptors and butyrylcholinesterase, which are likely to play a significant role in influencing neuronal degenerative processes in in-vitro models associated with sporadic Parkinson's disease. By molecular docking, it will be possible to identify suitable ligands in advance and thus reduce the number of compounds that will need to be tested. This research is part of the GACR project No. 23-05389S entitled "Novel CB2 and BChE modulators against Parkinson's disease and related pathologies."
Multi-Document Summarization from Scientific Literature
Call: 28th Open Access Grant Competition; OPEN-28-72
Researcher: Martin Dočekal
Institution: Brno University of Technology
Never in history have so many scientific papers been published as today. This fact makes it difficult even for experts to keep up to date, and it is relatively easy to overlook relevant information. Today, it is common for articles to be written summarising the state of the art in a particular field or for authors to set aside a special section in their article summarising related work. These texts make it easier to see the information in a broader context.
Producing such texts requires considerable human effort. However, thanks to advances in machine learning, it is possible to develop models to help with their production or to allow the user to create summaries on demand. Martin Dočekal's project aims to use the IT4Innovations computing infrastructure to train a neural network capable of generating summaries of a given group of scientific articles.
With the rapid development of nanotechnology utilising biomolecules capable of transferring electrical charge, new questions have emerged regarding our understanding of these processes. While in biology electrons jump between redox sites, when the molecules come into contact with metal surfaces, the electrons seemingly pass through the entire molecule without even noticing these redox centers. To understand why this change from the hopping to the tunnelling mechanism of charge transfer happens, we study electronic states and transport by quantum computer simulations. Thanks to the IT4Innovations Supercomputing Center, we can perform computationaly intensive calculations on large-scale models of protein junctions. These will allow us to gain detailed insight into these systems and identify key factors affecting charge transfer, which is also important for the further development of nanobioelectronics.
Impact of urban surfaces on regional scale rain and cloud patterns
Call: 28th Open Access Grant Competition; OPEN-28-9
Researcher: Peter Huszár
Institution: Charles University in Prague
Field: Earth Sciences
It is well known that the earth's surface significantly impacts weather and climate, i.e., it matters whether the surface consists of forests, fields, water, or built-up areas. In this respect, urban sprawl has an unquestionable impact.
The impact of urban sprawl on essential meteorological variables such as temperature (the well-known urban heat island phenomenon) and the wind is well-mapped. However, the effect on water vapour and its transport and circulation, i.e., cloud formation and precipitation, is still poorly understood. There are indications that cities can alter the direction of movement, intensity, and overall life cycle of storm clouds. However, the long-term climatological impact of storm clouds is unknown.
The project is aimed at quantifying the long-term impact of urban areas. Using a regional climate model (WRF) applied over Central Europe for a 10-year period (2008-2017), it aims to calculate the average impact on variables such as humidity, cloud cover, rainfall intensity, etc. The research follows a long-term research focus of the Department of Atmospheric Physics, Faculty of Mathematics and Physics of Charles University, on assessing the overall impact of urban areas on the atmosphere. The research at the Department is led by the principal investigator of this project.
"Single atom catalysis" is a type of heterogeneous catalysis in which metal atoms are dispersed as single atoms on the surface of the support material. It has gained considerable attention in recent years due to its potential advantages over traditional catalysts, such as increased catalytic activity, better stability, and generally lower costs. This research project aims to investigate the stability and efficiency of single-atom catalysts anchored on 2D materials and understand the relationship between the stability of the active site and the efficiency of selected catalytic reactions. Density functional theory (DFT) is used for the calculations using finite and infinite models with periodic boundary conditions. The results of this research will significantly impact the development of more efficient and cost-effective catalysts for various industrial applications.
Organic molecules with inverted singlet-triplet gaps
Call: 28th Open Access Grant Competition; OPEN-28-50
Researcher: Libor Veis
Institution: J. Heyrovsky Institute of Physical Chemistry of the Czech Academy of Sciences
Field: Material Sciences
Organic electroluminescent diodes (OLEDs) form the basis of modern digital displays. To maximise their efficiency, they are made up of molecules with a small energy gap between the non-luminous triplet and luminous singlet excited states. The latest design of OLED materials (5th generation) features molecules with a negative energy gap, i.e., the excited singlet state has energy lower than the triplet state (INVEST molecules). In this case, the efficiency can reach
The project aims to test the accuracy of our developed computational methods for adiabatic coupling on known INVEST molecules and find an optimal computational protocol for searching new 5th-generation OLED material candidates. The research is funded by the Grant Agency of the Czech Republic (GACR project No. 22-04302L).