Skip to content
CIFAR header logo
fr
menu_mobile_logo_alt
  • News
  • Events
    • Public Events
    • Invitation-only Meetings
  • Programs
    • Research Programs
    • Pan-Canadian AI Strategy
    • Next Generation Initiatives
  • People
    • Fellows & Advisors
    • CIFAR Azrieli Global Scholars
    • Canada CIFAR AI Chairs
    • AI Strategy Leadership
    • Solution Network Members
    • Leadership
  • Support Us
  • About
    • Our Story
    • CIFAR 40
    • Awards
    • Partnerships
    • Publications & Reports
    • Careers
    • Staff Directory
    • Equity, Diversity & Inclusion
  • fr
  • Home
  • Bio

Follow Us

Anatole_von_Lilienfeld_headshot_BW

O. Anatole von Lilienfeld

Appointment

Canada CIFAR AI Chair

Pan-Canadian AI Strategy

Connect

Vector Institute

University of Toronto

Chemspacelab

About

Anatole von Lilienfeld is a Canada CIFAR AI Chair at the Vector Institute. He leads an interdisciplinary team at University of Toronto, working on theoretical and computational methods for the quantum mechanics based exploration of chemical compound space. While his research falls into the realm of physical chemistry, it relies on theory and computations as well as work based in physics, mathematics, and computer sciences. Rather than conducting primary experiments, von Lilienfeld’s team compares computational predictions to experimental results reported in the scientific literature, or via direct collaborations with experimentalists.

Von Lilienfeld’s work deals with chemical compound space, relying on conceptual as well as molecular grand-canonical ensemble density functional theory, ligand design and intermolecular binding, quantum chemistry (solving approximate Schroedinger equations with density functional theory, semi-empirical methods, or post-Hartree Fock), machine learning (supervised learning), statistical mechanics (using electronic, atomistic, coarse-grained & empirical force-fields and multi-scaling), molecules, liquids, and solids including molecular crystals and defects, and supercomputing.

Awards

  • Löwdin Lecturer Award, Uppsala University, 2021
  • Feynman Prize Theory, Foresight Institute, 2018
  • Woodward Lecturer, Harvard Chemistry, 2014
  • Thomas Kuhn Paradigm Shift Award, OpenEye, 2013
  • Award for excellence, LDRD Sandia Laboratories, 2010

Relevant Publications

  • A Jamzad, A Santilli, S Varma, J Engle, M Kauffmann, J Rudan, G Fichtinger, P Mousavi. (2021). Graph Transformers for characterization and interpretation of surgical margins. Medical Image Computing and Computer Assisted Interventions (MICCAI).
  • D Lemm, D., GF von Rudorff, OA von Lilienfeld. (2021). Machine learning based energy-free structure predictions of molecules, transition states, and solids. Nature Communications, 12.
  • B Huang, OA von Lilienfeld. (2020). Quantum machine learning using atom-in-molecule-based fragments selected on the fly. Nature Chemistry, 12.
  • FA Faber, AS Christensen, B Huang, OA von Lilienfeld. (2018). Alchemical and structural distribution based representation for universal quantum machine learning. Journal of Chemical Physics.
  • FA Faber, A Lindmaa, OA von Lilienfeld, R Armiento. (2016). Machine Learning Energies of 2 Million (ABC2D6) Elpasolite Crystals. Physical Review Letters.
  • M Rupp, A Tkatchenko, KR Müller, OA von Lilienfeld. (2012). Fast and accurate modeling of molecular atomization energies with machine learning. Physical Review Letters.

Institution

University of Toronto

Vector Institute

Department

Chemistry, Materials Science & Engineering, Physics

Education

  • PhD (Computational chemistry), EPFL
  • Diploma (Chemistrhttps://cifar.ca/wp-admin/edit-comments.phpy), ETHZ

Country

Canada

Support Us

CIFAR is a registered charitable organization supported by the governments of Canada, Alberta and Quebec, as well as foundations, individuals, corporations and Canadian and international partner organizations.

Donate Now
CIFAR header logo

MaRS Centre, West Tower
661 University Ave., Suite 505
Toronto, ON M5G 1M1 Canada

Contact Us
Media
Careers
Accessibility Policies
Supporters
Financial Reports
Subscribe

  • © Copyright 2023 CIFAR. All Rights Reserved.
  • Charitable Registration Number: 11921 9251 RR0001
  • Terms of Use
  • Privacy
  • Sitemap

Subscribe

Stay up to date on news & ideas from CIFAR.

This website stores cookies on your computer. These cookies are used to collect information about how you interact with our website and allow us to remember you. We use this information in order to improve and customize your browsing experience and for analytics and metrics about our visitors both on this website and other media. To find out more about the cookies we use, see our Privacy Policy.
Accept Learn more