A. V. Lilienfeld

Thousands of reactants and transition states for competing E2 and S N 2 reactions

Anatole von Lilienfeld, Guido Falk von Rudorff, O. A. von Lilienfeld, 2020, Mach. Learn. Sci. Technol..

Improved decision making with similarity based machine learning: applications in chemistry

Dominik Lemm, G. V. Rudorff, A. V. Lilienfeld, 2022, Mach. Learn. Sci. Technol..

Solving the inverse materials design problem with alchemical chirality

O. A. V. Lilienfeld, G. F. V. Rudorff, G. V. Rudorff, 2020, 2008.02784.

Data Enhanced Reaction Predictions in Chemical Space With Hammett's Equation

O. A. V. Lilienfeld, Marco Bragato, G. F. V. Rudorff, 2020, 2004.14946.

Learning Invariant Representations of Molecules for Atomization Energy Prediction

Andreas Ziehe, Klaus-Robert Müller, Siamac Fazli, 2012, NIPS.

On the role of gradients for machine learning of molecular energies and forces

O. Anatole von Lilienfeld, Anders S. Christensen, Anatole von Lilienfeld, 2020, Mach. Learn. Sci. Technol..

Ab initio molecular dynamics calculations of ion hydration free energies.

O. A. von Lilienfeld, S. Rempe, K. Leung, 2009, The Journal of chemical physics.