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Summer of HPC: Neural networks in quantum chemistry

Summer of HPC: Neural networks in quantum chemistry. Join our team in Bratislava for the summer of 2021 and gain experience in programming neural networks and their usage in predicting molecular properties.

Summer of HPC: Neural networks in quantum chemistry

Join our team in Bratislava for the summer of 2021 and gain experience in programming neural networks and their usage in predicting molecular properties. PRACE partner countries and students studying at academic institutions in Europe have the opportunity to participate in summer internships at a HPC centre. Summer of HPC is a PRACE programme that offers summer placements at HPC centres across Europe to late-stage undergraduate and master’s students.

The main goal of this project is to investigate ability of NN frameworks to simulate molecular properties, where NN can emulate electronic wavefunction in local atomic orbitals representation as a function of molecular composition and atom positions or other molecular descriptors and representations. Our objective is to apply NN frameworks as predictor of molecular properties (energies, charges on atoms or evidence of hydrogen bonds) based on structural properties of these molecules (atomic positions). Implementation of NN frameworks will be performed using widely adopted TensorFlow library in Python code. For generation of molecular descriptors of chemical systems we apply DScribe library, which can be incorporated as a module directly in Python code. Next to the aforementioned “application part” of the project, we also plan to (in)validate the widely accepted fact, that GPGPUs are superior execution platform for NNs to CPUs.

Late-stage undergraduate and master’s students are invited to apply. Background in quantum-chemistry or physics is needed. We would alsowelcome advanced knowledge of fortran, basic knowledge of MPI, BLAS libraries and other HPC tools. Previous experience in HPC is not required as training will be provided. The most important attribute is a desire to learn, and share experiences with HPC.

Student will have access to the necessary learning material, as well as to our local IBM P775 supercomputer and x86 infiniband clusters.

The summer programme begins on July 1st and ends on August 30th 2021. At the end of the internship students present their projects and may win a prize for the best project!

Applications deadline is April 12th 2021.

Apply now

Training materials

More info about this project

All Hands Meeting in Estonia 30 Sep - V dňoch 23. – 25. septembra 2025 sa zástupkyne Národného kompetenčného centra pre HPC  Halyna Hyryavets a Lucia Malíčková zúčastnili záverečnej konferencie projektov CASTIEL2, EuroCC2, EuroCC4SEE a Centier excelentnosti (CoEs), ktorá sa konala v Tallinne v Estónsku.
MATLAB WORKSHOP: Scaling Algorithms and Simulations Using Parallel Computing  25 Sep - Computationally intensive tasks, processing large volumes of data, and repeated simulation runs are everyday challenges in both science and industry. Modern approaches make it possible to significantly accelerate these processes by leveraging parallel computing and available hardware resources – from multiple CPU cores to GPU acceleration. MATLAB and Simulink offer a wide range of possibilities to efficiently utilize these resources without the need for specialized knowledge of GPU programming or complex HPC solutions.
The computing power of HPC brings new opportunities in the protection of the brown bear  23 Sep - Vysokovýkonné počítanie (HPC) predstavuje kľúčovú technológiu modernej doby, ktorá zásadne mení spôsob, akým vedci, výskumníci aj firmy riešia zložité problémy. Superpočítače dokážu spracovať obrovské objemy dát a vykonať miliardy výpočtov za sekundu – úlohy, ktoré by na bežných počítačoch trvali mesiace či roky, zvládajú v priebehu hodín alebo dní.