von Lilienfeld, Anatole

Photo courtesy of Anatole von Lilienfeld

Anatole von Lilienfeld | Diploma (ETH Zurich), PhD (EPFL)

Professor & Clark Chair of Advanced Materials at the Vector Institute

E: anatole.vonlilienfeld@utoronto.ca


Research Areas

Anatole von Lilienfeld develops methods for a physics-based understanding of chemical compound space using machine learning, quantum and statistical mechanics, and high-performance computing. He is also interested in pseudopotentials, van der Waals forces, density functional theory, molecular dynamics, excited states, chemical reactions, and nuclear quantum effects. His research area include:

  • Chemical compound space
  • Quantum machine learning
  • Computational materials design and discovery
  • Experimental design
  • Chemical reactions

Research Clusters

Anatole has been the inaugural Clark Chair in Advanced Materials at the Vector Institute and at University of Toronto since 2022. Prior to that he was a Full Professor for "Computational Materials Discovery" at the Faculty of Physics at the University of Vienna. From 2013-2020, Anatole held Associate and Assistant Professorship positions at the University of Basel, and the Free University of Brussels. Until 2013, he worked as an Assistant Computational Scientist at the Argonne National Laboratory’s Leadership Computing Facility. 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 at UCLA. From 2007 to 2010 Anatole was a Distinguished Harry S. Truman Fellow at Sandia National Laboratories. 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 within an Erasmus exchange program at ETH Zürich and the University of Cambridge. He studied chemistry as an undergraduate at ETH Zürich, the École de Chimie, Polymères, et Matériaux in Strasbourg, and at the University of Leipzig.

  • 2022 Visiting professorship, TU Berlin
  • 2021 Loewdin lecturer  (University of Uppsala)
  • 2019 Editor in Chief of Machine Learning: Science and Technology
  • 2019 Associate Editor for Science Advances
  • 2018 Feynman prize in theory
  • 2017 ERC Consolidator grant
  • 2016 Google unrestricted research grant
  • 2016 Odysseus grant, Flemish Science Foundation
  • 2014 Editorial Board Member for Scientific Data (until 2019)
  • 2013 Assistant Professorship grant, Swiss National Science Foundation
  • 2013 Thomas Kuhn Paradigm Shift Award
  • 2007  Truman Fellowship, Sandia National Laboratories
  • 2006 Postdoctoral Fellowship, Swiss National Science Foundation

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