A Quantum Lens on Molecular Design: A Machine-Learned Energy Function from Interacting Quantum Atoms.
M. Hoffmann, A. Kazimir, T. Oestereich, Luisa Kaermer, Felipe Engelberger, J. Meiler, Christina Lamers
The paper introduces a machine learning framework to predict accurate energy functions derived from the Interacting Quantum Atoms (IQA) scheme, enabling rapid and interpretable analysis of molecular interactions.
bioRxiv · Mar 5, 2026 · PreprintBioinformatics