2 citations · 3 across the 5 of their papers we have counts for
6 papers
Property-Specific Molecular Representations via Feature-Space Transfer Compression
Ali Banjafar, Guido Falk von Rudorff
In many machine learning applications, molecules need to be transformed into representations, i.e. mathematical objects. Those representations are typically considered to be proper…
Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning
Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan +4
To unravel the structures of C12H12O7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a graph-based molecule…
Simplifying inverse material design problems for fixed lattices with alchemical chirality
Guido Falk von Rudorff, O. Anatole von Lilienfeld
Massive brute-force compute campaigns relying on demanding ab initio calculations routinely search for novel materials in chemical compound space, the vast virtual set of all conce…
Thousands of reactants and transition states for competing E2 and S2 reactions
Guido Falk von Rudorff, Stefan N. Heinen, Marco Bragato +1
Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical…
Data Enhanced Reaction Predictions in Chemical Space With Hammett's Equation
Marco Bragato, Guido Falk von Rudorff, O. Anatole von Lilienfeld
By separating the effect of substituents from chemical process variables, such as reaction mechanism, solvent, or temperature, the Hammett equation enables control of chemical reac…
Molecular shape as a (useful) bias in chemistry
Guido Falk von Rudorff
One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to…