KIMMDY: a biomolecular reaction emulator
Eric Hartmann, Jannik Buhr, Kai Riedmiller, Evgeni Ulanov, Boris N. Schüpp, Denis C. Kiesewetter, Daniel Sucerquia, Camilo A. Aponte-Santamaria, Frauke Gräter
KIMMDY emulates biomolecular reactions using kinetic Monte Carlo and graph neural networks, validated against experimental data and applied to various reaction types.
Nature Communications · Apr 14, 2026Peer-reviewedBiochemistry