Development of Machine Learning Approaches for Solving Large Rate-Equation Systems

DASHH Doctoral Researcher: Laura Budewig

Supervisors: Prof. Robin Santra (DESY, UHH), Prof. Marina Tropmann-Frick (HAW)

The enormous peak brightness of x-ray free-electron lasers, such as the European XFEL, offers exciting new opportunities in the area of atomic-resolution biomolecular imaging. A validated approach to predicting x-ray-driven electronic damage is solving a coupled set of first-order ordinary differential equations describing the time evolution of populations in electronic configuration or state space. The main bottleneck is the first-principles calculation of all physical parameters required. Within this project, strategies for allying machine learning approaches are being developed in order to overcome this critical limitation.