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.

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Training materials

More info about this project

Operation systems in multiprocessor clusters 13 Nov - 10. novembra 2021 sa uskutočnila už štvrtá prednáška série Superpočítanie vo vede. Tentokrát sme privítali Dr. Dušana Bernáta z Fakulty matematiky, fyziky a informatiky Univerzity Komenského so zaujímavou prednáškou na tému Operačné systémy v multiprocesorových klastroch.
NCC Slovakia at the ITAPA 2021 congress 9 Nov - On November 9th, 2021 the second day of the Itapa congress took place featuring several contributions focused on high-performance computing as an important tool for enabling innovations, ensuring the competitiveness of economies as well as for supporting security and scientific research. The Slovak National Competence Centre for HPC in collaboration with the congress organizers invited Mr. Gustav Kalbe as one of the keynote speakers. As a representative of the EuroHPC JU, he covered this topic from the global and European point of view.
Development of technology and computer architecture – from 1-processor serial computers to supercomputers 27 Oct - On October 26, 2021 the third lecture of our „Supercomputing in science“ series took place on the premises of the Computational centre of the Slovak Academy of Sciences. Doc. Šperka, who is also responsible for the Computer museum, showed development of computer architectures and it’s components, such as CPU, GPU and RAM.