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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…
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…