Join our team in Bratislava to investigate the ability of NN frameworks to simulate molecular properties.

The summer online internship is organized as one of the PRACE training activities. Learn more about the PRACE Summer of HPC here: https://summerofhpc.prace-ri.eu/

What will you do:

Our objective is to apply NN frameworks as a 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 [2], 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 GPUs are superior execution platform for NNs to CPUs.

Students will learn a lot about Neural Networks, molecular descriptors, TensorFlow, GPUs, MPI and HPC in general.

More info about the project: https://summerofhpc.prace-ri.eu/neural-networks-in-quantum-chemistry-2/

Who can apply:

Late-stage undergraduate and master’s students are invited to apply. For this project, basic knowledge of Python and elementary chemistry/physics background is needed.

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.

Apply here: https://summerofhpc.prace-ri.eu/apply/

Timeline:

• Applications deadline is April 12^th 2021

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