Head of Lab

Anatole von Lilienfeld develops methods for the first principles based sampling of chemical compound space using quantum 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. As of 2019, Anatole has been Associate Professor of Physical Chemistry at the Department of Chemistry at the University of Basel, after returning from Free University of Brussels (where he was Associate Professor from Jan – May 2016) as a Tenure Track Assistant Professor in June 2016. He was a Swiss National Science Foundation Assistant Professor in the Institute of Physical Chemistry at the Department of Chemistry at the University of Basel from 2013-2015. Prior to that he was member of scientific staff at the Argonne National Laboratory’s Leadership Computing Facility in Illinois which hosts one of the world’s largest supercomputers accessible to open science and research. 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 the University of Leipzig. Anatole descends from Baltic German refugees, he was born in Minnesota (1976), and grew up in Germany.

2019 Editor-in-Chief of new IOP journal Machine Learning: Science and Technology
2019 Associate Editor of  Science Advances
2014 – 2019 Editorial Board member of Nature‘s Scientific Data
2011 Chair of 3 months IPAM program “Navigating Chemical Compound Space for Materials and Bio Design”
Peer-review: Accounts of Chemical Research, Angewandte Chemie, Chemical Science, Chemical Physics, Journal of the American Chemical Society, Journal of Chemical Physics, Journal of Chemical Information and Modeling, Journal of Chemical Theory and Computation, Journal of Computational Physics, Journal of Physical Chemistry A/B/C, Journal of Physical Chemistry Letters, Nature Chemistry/Communications/Materials/Physics, Nature Reviews Chemistry, Physical Review B/Letters/Materials/X, Proceedings of the National Academy of Science, Proceedings of the Materials Research Society, Science Advances, Scientific Data.
Reviews: Austrian National Science Foundation, Belgian National Science Foundation, Computational Readiness for US DOE INCITE/ALCC programs, German National Science Foundation, ERC H2020, Exzellenzcluster SimTech University of Stuttgart, Max-Planck-Society, Swiss National Science Foundation, Swiss National Supercomputing Centre, US Department of Energy, US National Science Foundation.

Feb 2019 Associate Professor at Institute of Physical Chemistry, Department of Chemistry University of Basel, Switzerland.
Jun 2016 – Jan 2019 Assistant Professor (TTAP) at Institute of Physical Chemistry, Department of Chemistry University of Basel, Switzerland.
Jan 2016 – May 2016 Associate Professor at Lab of General Chemistry (ALGC), Department of Chemistry, Free University of Brussels, Belgium.
Jul 2013 – 2015 SNF Assistant Professor at Institute of Physical Chemistry, Department of Chemistry University of Basel, Switzerland.
Feb 2011 – 2015  Assistant Computational Scientist in the Argonne Leadership Computing Facility at Argonne National Laboratories, Illinois.Dec 2011 – 2013 Fellow at Computation Institute at University of Chicago, Illinois.
2010-2011 Senior Member of Technical Staff in the Surface and Interface Sciences Department at Sandia National Laboratories, New Mexico.
2007-2010 Truman Fellow in the Multiscale Dynamic Material Modeling Department at Sandia National Laboratories, New Mexico.
Spring 2007 Postdoctoral Research Fellow with Denis Andrienko (projectleader in Prof. K. Kremer’s Theory of Polymers group), MPI Mainz, Germany.
2005-2007 Postdoctoral Research Fellow with Mark Tuckerman, Chemistry Department, NYU, New York.
Fall 2005 Postdoctoral Research Fellow at IPAM, UCLA, Los Angeles.
2002-2005 Doctoral studies, Roethlisberger group, ETH Zuerich /EPF Lausanne, Switzerland. Download my doctoral thesis (EPFL).
Fall 2001 Photoacoustics research project in the Sigrist group, Institute for Quantum Electronics, Physics Department, ETH Zuerich, Switzerland.
Spring 2001 Erasmus exchange diploma thesis in the group of Prof. N. C. Handy at the University of Cambridge, UK, and in the group of Prof. M. Quack, Laboratory of Physical Chemistry, ETH Zuerich, Switzerland. Download my diploma thesis (ETHZ/University of Cambridge), or the resulting paper with C. Leonard “Spectroscopic properties of CCl3F calculated by density functional theory”, OAvL, C. Leonard, N. C. Handy, S. Carter, M. B. Willeke, M. Quack, Phys. Chem. Chem. Phys. 9 5027 (2007).
1999-2001 Undergraduate chemistry studies at the Chemistry Department, ETH Zuerich, Switzerland.
1998-1999 ECPM, Strasbourg, France.
1996-1998 Chemie Fakultaet, Universitaet Leipzig, Germany.
1992-1996 Grimmelshausen Gymnasium Gelnhausen, Gelnhausen, Germany.

Languages: English (fluent), French (fluent), German (native)
Birth: Dec 1976

Awards and fellowships:

2019 Simons Participant, IPAM Fall 2019
2018 SNI PhD student grant
2018 co-PI in second phase of MARVEL NCCR (Swiss National Science Foundation)
2018 Feynman prize in theory
2017 ERC Consolidator grant
2016 co-PI on Swiss National Science Foundation NRP 75 grant “Big Data for Computational Chemistry: Unified machine learning and sparse grid combination technique for quantum based molecular design” with Prof. Harbrecht group (Mathematics Department)
2016 Google unrestricted research grant
2016 Odysseus grant from the Flemish Science Foundation (funding for multiple positions)
2015 co-PI on Swiss National Science Foundation grant for rabies elimination (funding for 1 doctoral student)
2014 PI on EOARD grant (funding for 1 doctoral student)
2013 co-PI on MARVEL NCCR (Swiss National Science Foundation)
2013 Assistant Professorship (Swiss National Science Foundation)
2013 Thomas Kuhn Paradigm Shift Award
2012 LDRD funding on machine learning, Argonne National Laboratory
2010  LDRD Award for Excellence (Sandia National Labs)
2007  Truman Fellowship (Sandia National Labs)
2006 Postdoctoral Fellowship (Swiss National Science Foundation)