von Lilienfeld


University of Vienna

Application Areas

Green products
Transportation or construction
Artificial intelligence


Anatole von Lilienfeld develops methods for the first principles based sampling of chemical compound space using quantum and statistical mechanics, super computers, Big Data, and machine learning. He is also interested in pseudopotentials, van der Waals forces, density functional theory, molecular dynamics, and nuclear quantum effects. Anatole has been a professor in the Faculty of Physics at the University of Vienna since 2020. Before that, Anatole has been Associate and Assistant professor of Physical Chemistry at the Department of Chemistry at the University of Basel. Until 2013, he was a member of scientific staff at the Argonne National Laboratory’s Leadership Computing Facility in Illinois. In spring 2011 he chaired the 3 months program, “Navigating Chemical Compound Space for Materials and Bio Design”, at the Institute for Pure and Applied Mathematics, UCLA, California. From 2007 to 2010 he was a Distinguished Harry S. Truman Fellow at Sandia National Laboratories, New Mexico. Anatole carried out postdoctoral research at the Max-Planck Institute for Polymer Research (2007) and at New York University (2006). He received a PhD in computational chemistry from EPF Lausanne in 2005. He performed his diploma thesis work at ETH Zuerich and the University of Cambridge (UK). He studied chemistry at ETH Zuerich, the Ecole de Chimie, Polymers, et Materiaux in Strasbourg, and at the University of Leipzig, Germany.

Research Interests

  • physics-based understanding of chemical compound space
  • quantum machine learning
  • computational materials design and discovery
  • experimental design
  • chemical reactions


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