Scientific Program

 

Tuesday, June 4

 

9:00
Welcome and Opening
Carsten Kettner

Session Chair: Oliver Koch

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

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

10:40
Lightning Talks

11:10
Coffee break and poster session

11:40
AI (R)evolution in Small Molecule Drug Design
Christian Kramer, Hoffmann-LaRoche, Basel

12:20
Also in Chemistry, Deep Learning Models Love Really Big Data [Slides]
Christoph Steinbeck, University of Jena

13:00
Lunch

Session Chair: Christoph Steinbeck

14:15
Software Lightning Talk

14:25
AI in Medicinal Chemistry: The Revolution yet to Unfold
Christian Tyrchan, AstraZeneca, Gothenburg

15:05
Extrapolation with Chemical Machine Learning
Johannes T. Margraf, University of Bayreuth

15:45
Coffee break and poster session

16:15
Should We Expect a Revolution from "Artificial" Intelligence?
Benjamin Risse, University of Münster

16:55
Machine Learning for Molecular Sensing [Slides]
Giovanni Cuniberti, Technical University Dresden

17:35
Opportunities of Shared AI Infrastructure in Chemistry Research
Beth A. Plale, Indiana University, Bloomington

18:15
Close

19:30
Dinner

 

 

Wednesday, June 5

 

9:00
Opening

Session chair: Tim Clark

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

11:00
Artificial Intelligence in Drug Discovery - Towards Virtual Drug Discovery
Gerard J.P. van Westen, Universiteit Leiden

11:40
Artificial Intelligence in Drug Discovery - From Model to Process, From Academic Publication to Decision Making [Slides]
Andreas Bender, Cambridge University/Pangea Bio

12:20
Hybrid AI and Open Source for Kinase-focused Drug Design
Andrea Volkamer, Saarland University, Saarbrücken

13:00
Lunch

14:00 - 17:30
Excursion

19:30
Dinner

 

Thursday, June 6

 

9:00
Opening

Session chair: Antonella Di Pizio

9:05
Ensuring Neural Networks Robustness: Problems and Opportunities [Slides]
Ekaterina Komendantskaya, University of Southampton

9:45
Conditional Protein Design with Unsupervised Language Models
Noelia Ferruz, 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 [Slides]
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: Beth A. Plale

14:15
Cheminformatics and Modelling of Flavour Molecular Systems: Applications and Limitations of AI
Antonella Di Pizio, Technical University Munich

14.55
Siimulation-based Inferecne for Biophysics
Pilar Cossio, Simons Foundation, New York (Online)

15:35
Coffee break

16:05
Assisting Sampling of Physical Systmes with Generative Models
Marylou Gabrié, École Polytechnique Paris

16:45
Summary - Quo Vadis AI in Chemistry and Biology?
Karl-Heinz Baringhaus, Sanofi-Aventis GmbH, Frankfurt

17:25
Closing Remarks
Carsten Kettner

19:30
Dinner