List of Speakers



Keynote Talks



Prof. Helge Stein, Technical University of Munich (DE)


Prof. Joshua Schrier, Fordham University, New York (NY)
Agentic workflows for exploring the chemical space of lanthanide/actinide extractants


Dr. Mariana Rossi, Max-Planck-Institute for the structure and dynamics of matter, Hamburg (DE)


Prof. Maren Podewitz, TU Wien (AT)
Navigating Free Energy Landscapes in the Age of Machine Learning: From Static Mechanisms to Reaction Dynamics


Prof. Michele Pavanello, Rutgers-Newark University, New Jersey (NJ)
Machine Learning Electron Correlation Via the 2-Electron Reduced Density Matrix


Prof. Francesco Paesani, University of California, San Diego (CA)


Prof. Rocio Mercado, Chalmers University of Technology, Gothenburg (SE)
Generative AI for Molecular Design: From Drugs to Sustainable Materials


Prof. Johannes Margraf, University of Bayreuth (DE)
Towards Reliable Materials Discovery with Foundation Models


Prof. Anatole von Lilienfeld, University of Toronto (CA)
The magnificent 7: Simple rules for efficient machine learning in CCS


Prof. Thomas Kühne, TU Dresden (DE)


Dr. Johannes Hoja, Karl Franzens University of Graz (AT)
Exploring Solid-State Reactions and Polymorph Interconversions in Molecular Crystals with Machine-Learned Force Fields


Prof. Anya Gryn'ova, University of Birmingham (GB)
Efficient Machine Learning for Organic Materials


Prof. Janine George, Freidrich Schiller University of Jena (DE)


Prof. Paul Czodrowski, Johannes Gutenberg University of Mainz (DE)
TBC


Prof. Lee Cronin, University of Glasgow (UK)


Dr. Stefan Chmiela, TU Berlin (DE)


Prof. Tristan Bereau, University of Heidelberg (DE)
Transferable coarse-grained models accelerate chemical-space exploration



Invited Tutorial Talks



Tutorial talks in the scope of the CECAM Workshop 1404 Diversification Strategies for Chemical Space: Simulation and Modelling will be held by:



Prof. Julia Westermayr, University of Leipzig (DE)
TBA




Prof. Milica Todorovic, University of Turku (FI)




Prof. Steven Lopez, Northeastern University (MA)
Machine-learning-accelerated photodynamics simulations of organic photochemical reactions




Prof. John Keith, University of Pittsburgh (PA)
Post Semiempirical Quantum Chemistry Methods




Prof. Olexandr Isayev, Carnegie Mellon University, Pittsburgh (PA)
Material Design with Human-in-the-Loop Reinforcement Learning and autonomous AI agents




Prof. Volker Deringer, University of Oxford (UK)





Contributed Talks




Talk Information



Keynote Talks


35 min presentation + 10 min Q&A

Invited Tutorial Talks


Tutorial talks in the scope of the CECAM Workshop 1404 Diversification Strategies for Chemical Space: Simulation and Modelling should be planned for 25 min presentation + 5 min Q&A, followed by a hands-on session (e.g. live coding)

Contributed Talks


20 min presentation + 10 min Q&A