Simulation and AI
in the Future of Science

Beilstein Bozen Symposium

May 17 — 19, 2022

Hotel Jagdschloss Niederwald
Rüdesheim, Germany


Scientific Committee:

Tim Clark / University of Nürnberg-Erlangen

Lee Cronin / University of Glasgow, UK

Christian Kramer / F. Hoffmann-La Roche Ltd., Basel, Switzerland

Carsten Kettner / Beilstein-Institut


Follow us on Twitter: #BeilsteinBozen2022

Aspects covered by this conference

Every day, enormous amounts of experimental and theoretical data are becoming available in the diverse research fields. For example, in chemistry the chemical space is explored, in physics the fundamental structures of particles that make up the world we know are examined, and in biology the paradigm is studied that leads from the DNA to structure, function and regulation.

Assuming the requirements for both high quality and access to data are met, the perspectives for the computational approach are promising but also raise a number of questions which will be addressed in the symposium.


  • How much impact do AI and simulation have on future science?
  • Can simulations replace experiments?
  • What is the contribution of predictions to innovative processes?
  • Can AI and ML drive knowledge and innovation?
  • How can we resolve and control complexity?
  • What does AI mean in the context of chemical and biological sciences?
  • What’s the difference between AI and machine learning?
  • How much is AI capable to solve chemical problems?

Confirmed Speakers


Rolf Apweiler / European Bioinformatics Institute, Hinxton, UK

Tohid Atashbar / International Monetary Fund, Washington, USA

Dirk Brockmann / Humboldt University and Robert Koch Institute, Berlin, Germany

Tim Clark / Friedrich Alexander University Erlangen-Nürnberg, Germany

Djork-Arné Clevert / Bayer AG, Berlin, Germany

Lee Cronin / University of Glasgow, UK

Dennis Della Corte / Brigham Young University, Provo, USA



Ken Dill / Stony Brook University, New York, USA

Fernanda Duarte / University of Oxford, UK

Bettina Keller / FU Berlin

Christian Kramer / F. Hoffmann-La Roche Ltd, Basel, Switzerland

Michael Lachmann / Santa Fe Institute, Santa Fe, USA

Philipp Marquetand / University of Vienna, Austria

Frank Noé / FU Berlin

Jean-Louis Reymond / University of Bern, Switzerland




Adrian Roitberg / University of Florida, Gainesville, USA

Marwin Segler / Microsoft Research, Cambrdige, UK

Philippe Schwaller / EPFL Lausanne, Switzerland

Artur Schweidtmann / Delft University of Technology, The Netherlands

Kimberly Stachenfeld / DeepMind, London UK

Sara I. Walker / Arizona State University, Tempe, USA

Hans V. Westerhoff / Universities of Amsterdam, The Netherlands