Jannik Roth
Affiliations
  • Mulliken Center for Theoretical Chemistry
  • Life and Medical Sciences Institute (LIMES)
Research topics
  • Cheminformatics
  • Small Molecule Property Prediction
  • eXplainable Artificial Intelligence (XAI)
Jannik Roth did his B.Sc. at the University of Bonn in Chemistry. After a one-year research stay at the Quantum Chemistry Lab of the University of Milano-Bicocca in Milan, he continued with an M.Sc. at the University of Munich in Chemistry. Following that, he started his Ph.D. at the University of Bonn in May 2023 with a focus on using machine learning and artificial intelligence for property prediction of small, drug-like molecules. His current research centers on developing methods that render the predictions of these models explainable to humans.
Selected publications

Unraveling learning characteristics of transformer models for molecular design (https://doi.org/10.1016/j.patter.2025.101392) Jannik P. Roth and Jürgen Bajorath (2025) - Patterns

Machine learning models with distinct Shapley value explanations decouple feature attribution and interpretation for chemical compound predictions (https://doi.org/10.1016/j.xcrp.2024.102110) Jannik P. Roth and Jürgen Bajorath (2024) - Cell Reports Physical Science

Jannik Roth
Jannik Roth

Endenicher Allee 64

53115 Bonn

Wird geladen