Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis X

Session

Session IV: Chemical Machine Learning

24 Apr 2024, 09:00

18. Materials Search using the Convex Hull Genetic Algorithm and ML

Prof. Matthew Probert (School of Physics, Engineering and Technology University of York)

24/04/2024, 09:00

19. Exploring Alternative Dispersion Corrections for the BEEF-vdW Functional

Ms Elisabeth Keller (Fritz-Haber-Institut der MPG)

24/04/2024, 09:30

20. Machine-Learning Driven Exploration of Catalytic Reaction Network

Dr Hyunwook Jung (Fritz-Haber-Institut der MPG)

24/04/2024, 09:50

21. Charge Equilibration in Machine Learning Potentials

Dr Martin Vondrak (Fritz-Haber-Institut der MPG)

24/04/2024, 10:10

22. Towards Multi-Fidelity Machine Learning Using Robust Density Functional Tight Binding Models

Mr Mengnan Cui (Fritz-Haber-Institut der MPG)

24/04/2024, 10:50

23. Improving the Diversity of Transition State Searches With On-The-Fly Learned Biasing Potentials

Mr Nils Gönnheimer (Fritz-Haber-Institut der MPG)

24/04/2024, 11:10

24. Learning to Spell Materials - Coordinate-free Discovery with Natural Language Processing

Mr Konstantin Jakob (Fritz-Haber-Institut der MPG)

24/04/2024, 11:30

25. AI-Empowered Universal Workflow for Molecular Design of Performant Photoswitches

Mr Robert Strothmann (Fritz-Haber-Institut der MPG)

24/04/2024, 11:50