3 papers
physics.chem-ph2025
Representative Random Sampling of Chemical Space
Diego J. Monterrubio-Chanca, Guido Falk von Rudorff
The overwhelming majority of molecules remains unexplored. This is mostly due to the sheer number of them, which prohibits any enumeration of chemical space, the set of all such mo…
physics.chem-ph2025
Intrinsic Dimensionality of Molecular Properties
Ali Banjafar, Guido Falk von Rudorff
Chemical space which encompasses all stable compounds is unfathomably large and its dimension scales linearly with the number of atoms considered. The success of machine learning m…
physics.comp-ph2024
Machine Learning Conservation Laws of Dynamical systems
Meskerem Abebaw Mebratie, Rüdiger Nather, Guido Falk von Rudorff +1
Conservation laws are of great theoretical and practical interest. We describe a novel approach to machine learning conservation laws of finite-dimensional dynamical systems using…