Ke Chen

Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2

Johannes T. Margraf, Youyong Li, K. Reuter, 2021 .

Physics-inspired machine learning of localized intensive properties

Johannes T. Margraf, K. Reuter, C. Kunkel, 2023, Chemical science.

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Johannes T. Margraf, K. Reuter, C. Kunkel, 2021 .

Active discovery of organic semiconductors

Johannes T. Margraf, K. Reuter, H. Oberhofer, 2021, Nature Communications.

Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction

K. Barakat, K. Laukens, Issar Arab, 2023, bioRxiv.