2 citations · 4 across the 3 of their papers we have counts for
4 papers
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…
On the role of gradients for machine learning of molecular energies and forces
Anders S. Christensen, O. Anatole von Lilienfeld
The accuracy of any machine learning potential can only be as good as the data used in the fitting process. The most efficient model therefore selects the training data that will y…
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…