SS 2019: Machine learning for the biomolecular world

9. January 2019

by Frauke Gräter and Rebecca Wade
Over the last decade machine learning revolutionized computer vision and language processing. This progress was fueled by the development of new methods as well as the availability of ever powerful hardware. Now a new wave of research adapts these advances to increase our understanding of the molecular world. In this seminar we will explore the recent literature on these efforts ranging from protein structure and dynamics to drug design. After the high interest in this literature seminar in 2018, with at that time a more general focus on molecular properties, we will in this year focus on recent progress on biomolecules.
The seminar is targeted toward advanced Bachelor, Master and interested PhD students. As the seminar’s topics cover a broad range, we are happy to welcome students from all scientific backgrounds with a strong interest in interdisciplinary work, preferably with some background in machine learning, and/or biomolecular simulations.

Time: Tue, 2-3.30pm
Place: Mathematikon, INF 205, SR11

In our Vorbesprechung on Tue, April 16, 2019, 2-3.30pm, we will distribute topics and dates. The first ~2 seminars will be used to introduce some basics of machine learning and relevant molecular simulation techniques.


As we only can accept a limited number of participants, please send us an email to before the course starts, if you want to make sure to be accepted.

Credit points:

  • master physics: 6 CP
  • master molecular biotechnology and other masters in biology: 4 CP

Recommended reading:

Andrew R. Leach, “Molecular Modeling: Principles and Applications”
Gareth James, Daniela Witten, Trevor Hastie and Robert Tibshirani, “An Introduction to Statistical Learning”
Ian Goodfellow and Yoshua Bengio and Aaron Courville, “Deep Learning Book”

Preliminary list of references:

to come

About HITS

The Heidelberg Institute for Theoretical Studies (HITS) was established in 2010 by the physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural sciences, mathematics and computer science, with a focus on the processing, structuring, and analyzing of large amounts of complex data and the development of computational methods and software. The research fields range from molecular biology to astrophysics. The shareholders of HITS are the HITS-Stiftung, which is a subsidiary of the Klaus Tschira Foundation, Heidelberg University and the Karlsruhe Institute of Technology (KIT). HITS also cooperates with other universities and research institutes and with industrial partners. The base funding of HITS is provided by the HITS Stiftung with funds received from the Klaus Tschira Foundation. The primary external funding agencies are the Federal Ministry of Education and Research (BMBF), the German Research Foundation (DFG), and the European Union.

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