Anatole von Lilienfeld

Faculty Member

Professor, Department of Chemistry, University of Toronto

Professor, Department of Materials Science & Engineering, University of Toronto

Canada CIFAR Artificial Intelligence Chair

Clark Chair in Advanced Materials

Anatole is a Full Professor at the University of Toronto and holds the Clark Chair of Advanced Materials at the Vector Institute. In spring 2022, he’s been a Visiting Professor at the Machine Learning group at TU Berlin after serving as a Full Professor of Computational Materials Discovery at the Faculty of Physics, University of Vienna, Austria, from 2020 onward. Prior to that, Anatole was awarded tenure and a promotion to Associate Professor of Physical Chemistry at the Department of Chemistry at the University of Basel in 2019, after returning from the Free University of Brussels (where he served briefly as an Associate Professor in 2016) to Basel as a Tenure Track Assistant Professor. He held a Swiss National Science Foundation Assistant Professorship in the Institute of Physical Chemistry at the Department of Chemistry at the University of Basel from 2013-2015. Prior to that, he was a 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 the spring of 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 Zürich and the University of Cambridge (UK). He pursued his undergraduate studies at ETH Zuerich, École de Chimie, Polymers, et Matèriaux in Strasbourg, and University of Leipzig.

Research Interests

  • Chemical Compound Space
  • Quantum Machine Learning
  • Computational Materials Design & Discovery
  • Experimental Design
  • Chemical Reactions

Highlights

  • Member, Acceleration Consortium

Publications

Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023

Igor Poltavsky and Anton Charkin-Gorbulin and Mirela Puleva and Gregory Fonseca and Ilyes Batatia and Nicholas J Browning and Stefan Chmiela and Mengnan Cui and J Thorben Frank and Stefan Heinen and Bing Huang and Silvan Kaser and Adil Kabylda and Danish Khan and Carolin Muller and Alastair JA Price and Kai Riedmiller and Kai Topfer and Tsz Wai Ko and Markus Meuwly and Matthias Rupp and Gabor Csanyi and O Anatole von Lilienfeld and Johannes T Margraf and Klaus-Robert Muller and Alexandre Tkatchenko

2025

Artificial intelligence for advanced functional materials: Exploring current and future directions

Cristiano Malica and Kostya Novoselov and Amanda S Barnard and Sergei V Kalinin and Steven R Spurgeon and Karsten Reuter and Maite Alducin and Volker L Deringer and Gabor Csanyi and Nicola Marzari and Shirong Huang and Gianaurelio Cuniberti and Qiushi Deng and Pablo Ordejon and Ivan Cole and Kamal Choudhary and Kedar Hippalgaonkar and Ruiming Zhu and O Anatole von Lilienfeld and Mohamed Hibat-Allah and Juan Carrasquilla Alvarez and Giulia Cisotto and Alberto Zancanaro and Wolfgang Wenzel and Andrea C Ferrari and Andrey Ustyuzhanin and Stephan Roche

2025