3 papers
cs.LG2026
Hyper-Dimensional Fingerprints as Molecular Representations
Jonas Teufel, Luca Torresi, André Eberhard +1
Computational molecular representations underpin virtual screening, property prediction, and materials discovery. Conventional fingerprints are efficient and deterministic but lose…
cond-mat.soft2026
Synergistic approach to probing the dynamics and mechanics of patchy soft matter
Md Mozakker H. Shojib, Asier C. Monasterio, Emanuele Locatelli +3
Tailoring microscopic details to tune bulk rheology is a key paradigm in soft matter physics, yet the vast parameter space associated with constituent interactions precludes a full…
cs.LG2025
Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides
Marlen Neubert, Patrick Reiser, Frauke Gräter +1
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely…