Scientific Program

 

Tuesday, June 4

 

9:00
Welcome and Opening
Carsten Kettner

Session Chair: tba

9:20
When Did Cheminformatics Become ML?
Tim Clark, Friedrich-Alexander University Erlangen-Nürnberg

10:00
Evolution of the Chemical Space and the Role of AI in its Further Expansion
Guillermo Restrepo, MPI for Mathematics in the Sciences, Leipzig

10:40
Lightning Talks

11:00
Coffee break and poster session

11:30
AI (R)evolution in Small Molecule Drug Design
Christian Kramer, Hoffmann-LaRoche, Basel

12:10
Also in Chemistry, Deep Learning Models Love Really Big Data
Christoph Steinbeck, University of Jena

13:00
Lunch

Session Chair: tba

14:00
AI in Medicinal Chemistry: The Revolution yet to Unfold
Christian Tyrchan, AstraZeneca, Gothenburg

14:40
Extrapolation with Chemical Machine Learning
Johannes Margraf, University of Bayreuth

15:20
Coffee break and poster session

15:50
Should We Expect a Revolution from "Artificial" Intelligence?
Benjamin Risse, University of Münster

16:30
Digital Olfaction
Giovanni Cuniberti, Technical University Dresden

17:10
Keeping Science Open in an AI World
Beth A. Plale, Indiana University, Bloomington

17:50
Close

19:30
Dinner

 

 

Wednesday, June 5

 

9:00
Opening

Session chair: tba

9:05
AI in Drug Design - Let's Talk about Data
Oliver Koch, University of Münster

9:45
Drug Discovery and Repurposing in the LLM Era
Tudor Oprea, Expert Systems Inc., San Diego

10:25
Coffee break and poster session

10:55
Artificial Intelligence in Drug Discovery - Towards Virtual Drug Discovery
Gerard van Westen, Universiteit Leiden

11:35
tba
Andreas Bender, Cambridge University/Pangea Bio

12:15
tba
Andrea Volkamer, Saarland University, Saarbrücken

13:00
Lunch

14:00 - 17:30
Excursion

19:30
Dinner

 

Thursday, June 6

 

9:00
Opening

Session chair: tba

9:05
Challenges in Verifying Properties of Neural Networks
Ekaterina Komendantska, University of Southampton

9:45
Controllable Protein Design with Language Models
Noelia Feruz, Barcelona Institute of Molecular Biology (online)

10:25
Coffee break and poster session

10:55
Protein Design 2.0
Birte Höcker, University of Bayreuth

11:35
New AI Toolkits for Structural Biology: Opportunities and Limitations
Stefan Arold, KAUST, Thuwal

12:15
Application of Artificial Intelligence (AI) and Computer Simulations in GPCR Research
Jana Selent, Hospital del Mar Medical Research Institute (IMIM) & Pompeu Fabra University, Barcelona

13:00
Lunch

Session chair: tba

14:00
Cheminformatics and Modelling of Flavour Molecular Systems: Applications and Limitations of AI
Antonella di Pizio, Technical University Munich

14:40
Assisting Sampling of Physical Systems with Generative Models
Marylou Gabrié, École Polytechnique Paris

15:20
Coffee break

15:50
Simulation-based Inference for Biophysics
Pilar Cossio, Simons Foundation, New York (online)

16:30
Summary - Quo Vadis AI in Chemistry and Biology?
Karl-Heinz Baringhaus, Sanofi-Aventis GmbH, Frankfurt

17:10
Closing Remarks
Carsten Kettner

19:30
Dinner