Stefan Schmid
MSc Thesis 2023 with Prof. C. Copéret, Prof. A. Aspuru-Guzik, and Prof. K. Jorner
“Machine Learning Reactivity in 4D: Including conformer ensembles in activation energy prediction“
The IBM Research Forschungspreis 2023 is awarded to Stefan P. Schmid for his master thesis dedicated to machine learning of chemical reactivity under conformational resolution. Within this hot topic in reaction chemistry Stefan Schmid accomplishes to add the new dimension of conformational freedom, which is key for a detailed atomistic understanding and could be demonstrated to improve predictions. The thesis describes the complete workflow of conformationally resolved activation barrier prediction and points to the development of suitable databases required for model training.