…and phonon modes for control of magnetism. Řešitel: Eugen Hruska OPEN-30-9 Predicting drug candidate metabolism Karolina CPU Alloc=478; Karolina GPU Alloc=300 Drug metabolism estimation plays a vital role during the development of pharmaceutically active compounds. To improve the reliability of computational drug metabolism prediction, high-throughput physics-driven ab initio calculations will be performed.
…models (BEP-BEM) with a building energy model including anthropogenic heat due to air conditioning. We further consider another scenario in which the urban land use is fully replaced by a rural one (NOURBAN). Besides, we also used three different options for the microphysics and convective schemes. We expect to show that the inclusion of urban canopy schemes leads to an increase in temperature and a decrease…
…that will be used to train a competitive ResNet-based embedding extractor, but without the need of a large-scale, fully annotated dataset. We intend to release a codebase that allows training on data that could not be so-far efficiently utilized. It will help researchers and industry to address under-resourced (in terms of supervised training data) domains such as the speech of speakers of rare languages.
…of individual elements of the RPB and their contribution to CO2 capture. Moreover there is no relevant literature that illuminates the abovementioned mechanisms in context, and which studies in detail the interaction between liquid distribution and the efficiency of gas capture. Therefore the main goal of this project is to consider the RPB as a whole and using 3D computational modelling with subsequent limited…
…are done resulting in phase portraits and bifurcations diagrams. Different dynamics are identified by the 0-1 test for chaos. As the main result, some models exhibit regular oscillatory behavior, while another exhibit regular, irregular and chaotic patterns for different choices of the parameter. Hlavní řešitel: Pavel Janos Projekt: Reaction mechanism of the FucT glycosyltransferase investigated by…
…from higher excited states to the lowest one (<500fs after excitation) will be newly described by MD, including surface hopping in the adiabatic representation [Mai]. Special attention will be paid to explain how environment (solvent, protein matrix) influence the electron transfer properties. Hlavní řešitel: Sergiu Arapan Projekt: Exploring the magneto-crystalline anisotropy of the Laves phase based…
…time. There is also a strong interaction between simulated phenomena which are limiting the application of a suitable computational method. For this applications are asked accurate model of turbulent flow field which can be obtained by using complex turbulence models such as LES or hybrid RANS-LES turbulence model. These project is supported by by the Technology Agency of Czech Republic (grant no. FW01010519).
…magnetic properties of a material. We have recently developed a new approach to calculate these exchange interactions and, in this project, we will apply it to accurately predict the magnetic behavior in various magnetic materials. Hlavní řešitel: Stepan Sklenak Projekt: Periodic DFT studies of zeolite-based catalysts Alokace: 2 586 000 jádrohodin Abstrakt: Zeolite based catalysts are the most important industrial…
…to obtain a solution to the Schrödinger equation while avoiding numerically challenging calculations needed in classical computation to this equation. The outcomes of this project will help scientists investigate atomic states using less computational power and will also open the door to investigation more complex atomic systems that could not be solved using classical methods of numerical mathematics.
…With the continuous development of laser technology, laser facilities delivering femtosecond pulses (with pulse duration in tens of femtoseconds) of ultra-high peak power of several petawatts (PWs) have been constructed. These laser installations should enable to accelerate ions to energies about several hundreds of megaelectronvolt (MeV) per nucleon and electrons to energies exceeding a few GeVs,…
…whether the strong 2D materials may form strong thin interface in the bulk materials. In combination with the strongest size of nanocrystallites, whether it may strengthen/harden the bulk materials to be superhard. In this project, taking graphene and several TM carbides/nitrides as prototypes, we will study the strengthening and toughening of TM carbides/nitrides by graphene layers via ab initio derived…
…znamená dosáhnout stavu, kdy vzdělávací aktivity univerzity jsou v souladu s potřebami a specifiky trhu MSK a všech cílových skupin. Věda bez hranic 2.0 Číslo projektu: CZ.02.2.69/0.0/0.0/18_053/0016985 Projekt Věda bez hranic 2.0 umožní realizaci 26 mezinárodních mobilit výzkumných pracovníků, ze zahraničí do ČR i z ČR do zahraničí. Podpoří tak ne zcela dostatečnou úroveň mezinárodní spolupráce ve výzkumu…
…2nd generation wafer-scale engine technology. The highly integrated HPAI system based on an extreme number of sparse linear algebra optimised cores, promises outstanding training performance for neural network designs with limited scalability. We plan to evaluate this technology together with selected users regarding user experience, application performance and to explore different operations models.
…open software platform has created a port of TensorFlow, which will allow us to utilize AMD HPC resources for our research. We aim to create benchmarks that will serve as a baseline for LUMI users, and also allow us to compare them with the same benchmarks ran on the Karolina supercomputer. For this purpose, we will train popular deep learning architecture on different tasks and gather various metrics.
…screen a large number of compounds). In this project, we will explore whether density functional theory, which is a much more efficient method typically including empirical parameters, can be used in place of the aforementioned expensive methods to describe 1D and 2D systems. This will be done by applying the concept of nonempirical tuning, developed for describing molecules, to 1D and 2D periodic systems.
…a k návaznosti na předpokládané patentové výstupy, hospodářské smlouvy nebo jiné aplikované výsledky. Váha 50 % bude přiřazena hodnocení dosažených výsledků předcházejících projektů IT4I registrovaných na https://scs.it4i.cz/publications. V průměru očekáváme 1 dosažený výsledek na projekt. Toto bude aplikováno na všechny projekty starší 15 měsíců. Uchazeč bude o výsledku soutěže vyrozuměn do 35…
…a k návaznosti na předpokládané patentové výstupy, hospodářské smlouvy nebo jiné aplikované výsledky. Váha 50 % bude přiřazena hodnocení dosažených výsledků předcházejících projektů IT4I registrovaných na https://scs.it4i.cz/publications. V průměru očekáváme 1 dosažený výsledek na projekt. Toto bude aplikováno na všechny projekty starší 15 měsíců. Uchazeč bude o výsledku soutěže vyrozuměn do 35…
…vivo studies in infants and children are prohibited, in vitro studies very limited therefore in silico (computational modeling) is a promising way. For that we need extremely powerful computers to allow for high number of control volumes reaching an order of 100 million to approach Direct numerical simulation. This could be enabled using lattice Boltzmann technique instead of solving Navier-Stokes equations.
…on artificial tasks based on repairing corrupted or perturbed inputs. After that, the model is able to generate contextual embeddings encoding both syntax and semantics of the input text. These embeddings can be easily fine-tuned to solve a large variety of NLP tasks, such as text classification, text generation, chatbots etc.Our research is focused on three types of Transformers: (1) Encoders are suitable for…
…the ionized plasma and the material surface. This mode has been recently achieved in the COMPASS tokamak both in the standard and the reversed configuration of the magnetic field. A radically different behaviour was observed in each of the aforementioned configurations, mainly in the spatial distribution of visible light radiation sources in the plasma. The goal of this project is to investigate the differences…
…kódu a jeho testování na nové generaci procesorů Intel Xeon Phi (Knights Landing, KNL). Cílem projektu je vyvinout efektivní knihovnu pro rychlé řešení hraničních integrálních rovnic. Vědci se budou zabývat vektorizací sestavení systémových matic a paralelizací v distribuované paměti. BEM4I bude možné využít při řešení reálných inženýrských problémů z oblasti šíření zvuku či úloh tvarové optimalizace.
…Značná výpočetní náročnost molekulových simulací ionizovaných Sn-O sloučenin je dána bohatou elektronovou strukturou cínu. Simulace jediné trajektorie trvající půl pikosekundy vyžaduje téměř týden počítačového času na běžných procesorech. Náš superpočítač Salomon, který má dohromady 76 896 jader (procesory Intel Haswell a akcelerátory Intel Xeon Phi), umožní výzkumníkům provést rozsáhlé simulace, které by…
…rozsáhlých biologických dat pomocí vysokovýkonných výpočetních systémů (HPC). Výzkum je zaměřen na paralelizaci zpracování dat například z light sheet mikroskopie. Rozšiřujeme možnosti platformy Fiji. Upravujeme jednotlivé postupy pro analýzu dat tak, aby platforma Fiji mohla být bezproblémově spuštěna na HPC, což umožní uživatelům plně využít její potenciál na velkých biologických obrazových datech.