Annual Report

The HITS Annual Report 2021 – Foreword

Communicating, interacting, and working with scientists from distant disciplines is an often-cited and well-known hurdle of interdisciplinary research.

HITS removes structural hurdles by uniting an unusually broad range of research fields under one roof. On the HITS campus, astrophysicists and computational linguists run into one another in the same hallway, and the uncertainty of COVID predictions is outlined on the same board as are molecular orbitals. But what remains are the cultural hurdles – that is, the differences in language and teachings that exist between different scientific cultures. Overcoming these hurdles remains a daily goal for us at HITS.

Looking back on 2021, the Institute has made progress in the direction of interdisciplinarity: As part of the HITS Lab, we launched promising interdisciplinary projects that are now bearing fruit. That is how Federico Lopez, Michael Strube (both Natural Language Processing; see Chapter 2.9), and Anna Wienhard (Groups and Geometry; see Chapter 2.6) – in collaboration with Beatrice Pozzetti (Heidelberg University) and Steve Trettel (Stanford University) – transferred geometric concepts from pure mathematics to machine learning. The result was that deep learning becomes more robust thanks to special symmetrical geometries. Given the rapid spread of deep learning in research and in our everyday lives, this is a conceptually groundbreaking result – and simultaneously extremely useful. This success was only possible because our mathematicians and computational linguists were able to overcome disciplinary hurdles.

The HITS Lab promotes innovative research projects between two or more groups with the aim of strengthening interdisciplinarity. As part of the HITS Lab, a total of 16 researchers worked successfully on four projects in 2021. For the coming years, we have set the goal of further promoting interdisciplinarity and filling the HITS Lab with more life – as well as with promising new projects!

The broad range of research at HITS is evident when reviewing our COVID-19 research from 2021: Among other things, the challenges of calculating family trees for current virus variants were made clear, molecular interactions of the COVID spike protein were simulated (see Chapter 2.8), and our COVID predictions were expanded to include a reliable estimate of the hospitalization incidence (see Chapter 2.4).

Another interdisciplinary project – a collaboration between Heidelberg University, the Karlsruhe Institute of Technology, and HITS – was launched in October 2021 as a strategic research initiative: Entitled SIMPLAIX, the project combines expertise from the field of multiscale simulation with that from the field of machine learning. The initiative thus enables new ways of exploring complex molecules and materials across scales and of improving the properties of these molecules and materials. The project is being funded by the Klaus Tschira Foundation for an initial period of three years. SIMPLAIX is coordinated by our group leaders Rebecca Wade (Molecular and Cellular Modeling) and Frauke Gräter (Molecular Biomechanics), who – together with group leader Ganna Gryn’ova (Computational Carbon Chemistry) – are part of this collaboration (see Chapters 2.8 and 6).

Personal interaction enables hurdles to be overcome. Unfortunately, digital conference systems cannot replace such interaction. In order to attract excellent young researchers and internationally renowned scientists alike to our institute, we launched two new programs in 2021: The HITS Independent Postdoc Program offers young ambitious scientists a 2-year research stay to work on an independent project. We expect to welcome the first person to HITS within the scope of this program in 2022. The Klaus Tschira Guest Professorship Program was also initiated in 2021. For this program, we have already selected two individuals as visiting professors for 2022. We look forward to interacting personally with our future guests and to growing from their scientific insights.

2021 was a year in which we were pleased to see to one highlight after another. Here is just a selection: In January 2021, the new Stellar Evolution Theory group (SET) was launched under the direction of Fabian Schneider (see Chapter 2.12), who also received the Ludwig Biermann Prize from the Astronomical Society during the year. HITS alumnus Volker Springel – a former group leader and now a Director at the Max Planck Institute for Astrophysics in Garching as well as a HITS Fellow since 2018 – was awarded the Gottfried Wilhelm Leibniz Prize by the German Research Foundation for his pioneering work in the field of numerical astrophysics. Alexandros Stamatakis (Computational Molecular Evolution; see Chapter 2.3) became a Highly Cited Researcher for the sixth time in a row, making him one of the 1,000 most cited scientists in his field. Anna Wienhard was awarded an ERC Advanced Grant for her project “PosLieRep – Positivity in Lie Groups and Representation Varieties.“ In addition, Ganna Gryn‘ova’s work paid off, and we are proud to report that she will receive an ERC Starting Grant beginning in 2022 for her project PATTERNCHEM. With Ganna’s grant, six of our thirteen HITS group leaders will be either ERC grant recipients or ERC beneficiaries by the beginning of 2022.

It is important to us to make research understandable. While 2021 was again marked by the COVID-19 pandemic, we were nevertheless able to present our research not only to interested specialist groups, but also to the general public. Both the Computational Carbon Chemistry group and the Molecular and Cellular Modeling group took part in Explore Science 2021 in Mannheim with presentations and hands-on stations on the subject of chemistry. To strengthen the transfer of information and knowledge, we expanded our website in 2021 to include HITS software highlights and HITS publications. There, you will also find news about the HITS Lab and information on new programs for fostering scientific exchange.

We are pleased to look back on another strong year at HITS – a year that our founder, Klaus Tschira, would have truly enjoyed, we are sure. Indeed, breaking through scientific and interdisciplinary hurdles remains our main objective.

Dr. Gesa Schönberger, Managing Director

Prof. Dr. Frauke Gräter, Scientific Director 2021 & 2022

Read/download the HITS Annual Report 2021 online here (PDF):

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