{"id":2834,"date":"2021-03-24T16:34:55","date_gmt":"2021-03-24T15:34:55","guid":{"rendered":"https:\/\/eurocc.nscc.sk\/?p=2834"},"modified":"2021-10-11T13:34:08","modified_gmt":"2021-10-11T11:34:08","slug":"summer-of-hpc-2","status":"publish","type":"post","link":"https:\/\/eurocc.nscc.sk\/en\/summer-of-hpc-2\/","title":{"rendered":"Summer of HPC: Neural networks in quantum chemistry"},"content":{"rendered":"
\n
\n
\n
\n
Summer of HPC<\/strong>: Neural networks in quantum chemistry<\/strong><\/strong>
<\/h5>\n<\/div><\/div>\n\n\n\n

Join our team in Bratislava for the summer of 2021 and gain experience in programming neural <\/b><\/span>networks and their usage in predicting molecular properties. \nPRACE 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<\/a>\u00a0is a PRACE<\/a> programme that offers summer placements at HPC centres across Europe to late-stage undergraduate and master\u2019s students.<\/strong><\/p>\n<\/div>\n\n\n\n

\n
\"\"<\/a><\/figure>\n<\/div>\n<\/div>\n\n\n\n

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 \u201capplication part\u201d of the project, we also plan to (in)validate the widely accepted fact, that GPGPUs are superior execution platform for NNs to CPUs.<\/p>\n\n\n\n

\"\"<\/a><\/figure>\n\n\n\n

Late-stage undergraduate and master\u2019s 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.<\/p>\n\n\n\n

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!<\/p>\n\n\n\n

Applications deadline is April 12th 2021.<\/p>\n\n\n\n

Apply now<\/strong><\/a><\/p>\n\n\n\n

Training materials<\/strong><\/a><\/p>\n\n\n\n

More info about this project<\/strong><\/a><\/p>\n\n\n\n

\n
NEWS<\/a><\/div>\n<\/div>\n\n\n
\"\"<\/a> Ke\u010f hmla ne\u010dakane udrie<\/a> 22 Aug<\/span> -<\/span> Ako v\u010das odhali\u0165 hmlu ako \u201enevidite\u013en\u00fa\u201c hrozbu sk\u00f4r, ne\u017e ochrom\u00ed na\u0161e cesty?<\/span><\/div>
\"\"<\/a> Stop digit\u00e1lnym pochlebova\u010dom<\/a> 16 Aug<\/span> -<\/span> Vedky\u0148a pomocou superpo\u010d\u00edta\u010da prelomila zvyk modelov AI len pr\u00e1zdne chv\u00e1li\u0165 a nau\u010dila ich d\u00e1va\u0165 \u00faprimn\u00fa, kritick\u00fa sp\u00e4tn\u00fa v\u00e4zbu<\/span><\/div>
\"\"<\/a> Odvr\u00e1ten\u00e1 strana bezplatn\u00fdch hier<\/a> 11 Jul<\/span> -<\/span> Ako slovensk\u00fd t\u00edm s pomocou superpo\u010d\u00edta\u010da vyrie\u0161il r\u00e9bus extr\u00e9mne vz\u00e1cneho spr\u00e1vania hr\u00e1\u010dov<\/span><\/div><\/div>\n<\/div><\/div>","protected":false},"excerpt":{"rendered":"

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. <\/p>","protected":false},"author":2,"featured_media":2855,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"templates\/template-full-width.php","format":"standard","meta":[],"categories":[1],"tags":[],"_links":{"self":[{"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/posts\/2834"}],"collection":[{"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/comments?post=2834"}],"version-history":[{"count":22,"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/posts\/2834\/revisions"}],"predecessor-version":[{"id":4196,"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/posts\/2834\/revisions\/4196"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/media\/2855"}],"wp:attachment":[{"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/media?parent=2834"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/categories?post=2834"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/eurocc.nscc.sk\/en\/wp-json\/wp\/v2\/tags?post=2834"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}