PeopleofSuperintelligence

Researcher

Alexandre Tkatchenko

Alexandre Tkatchenko is a theoretical chemical physicist whose research applies machine learning to molecular modeling. He earned degrees in computer science and physical chemistry and began a Humboldt Research Fellowship at Berlin's Fritz-Haber-Institut in 2007. His work includes a van der Waals method in 2009, drug-crystal predictions in 2015, machine-learned force fields in 2017, and AI projects for drug formulations in 2023 and biomolecules in 2025. WATOC awarded him its Dirac Medal in 2020 for models of dispersion in molecules and materials. As of October 2026, he is a professor and department head at the University of Luxembourg and leads its Theoretical Chemical Physics group.

Now at
University of Luxembourg and Department of Physics and Materials Science
Works
521
Citations
43,935
h-index
85
Badges

Publication numbers from OpenAlex, as of 18 October 2026.

Timeline

  1. 2007

    Degrees and a Berlin fellowship

    He earns a bachelor's degree in computer science and a PhD in physical chemistry. In 2007, he begins a Humboldt Research Fellowship hosted by Matthias Scheffler at the Fritz-Haber-Institut in Berlin.

  2. 2009

    A van der Waals method

    In 2009, he and Matthias Scheffler publish a parameter-free method to determine long-range van der Waals interactions from mean-field electronic-structure calculations.

  3. 2015

    Predicting drug crystal structures

    In 2015, he leads a Fritz-Haber-Institut research team that contributes to predicting the crystal structures of five complex, drug-like molecules.

  4. 2017

    Machine-learned molecular force fields

    He coauthors a 2017 Science Advances paper on machine learning for accurate, energy-conserving molecular force fields.

  5. 2020

    A Dirac Medal

    WATOC awards him its Dirac Medal in 2020 for his work on dispersion and non-additive dispersion models for materials and complex molecular systems.

  6. 2023

    AI for drug formulations

    In 2023, he receives an ERC Proof of Concept grant for MACHINE-DRUG, a project that uses AI to speed drug development and identify stable, therapeutically effective formulations.

  7. 2025

    Quantum allostery in biomolecules

    Google selects him for a 2025 Academic Research Award for a machine-learning force-field project on dynamical quantum allostery in biomolecules.

  8. As of October 2026

    Department chair in Luxembourg

    He is a professor of theoretical condensed matter physics at the University of Luxembourg, heads its Department of Physics and Materials Science, and leads the Theoretical Chemical Physics group. His research combines quantum mechanics, statistical mechanics, and machine learning to model complex molecular systems and materials.

A language model matched the links in this timeline to people, organizations and papers (provisional, model-judged).

Career

  1. Since 2016University of LuxembourgProfessor of Theoretical Condensed Matter Physics
  2. NowDepartment of Physics and Materials ScienceGroup Lead
  3. 2008–2021Max Planck Society
  4. From 2007Fritz Haber InstituteHumboldt Research Fellow, Research Team Lead
  5. 2005–2007Universidad Autónoma Metropolitana

From the biography and OpenAlex affiliations (the years of papers that list the organization), so some years are approximate.

Most-cited works

  1. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data2009 · Physical Review Letters · 6,274 citations
  2. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning2012 · Physical Review Letters · 2,305 citationsWith Klaus-Robert Müller
  3. SchNet – A deep learning architecture for molecules and materials2018 · The Journal of Chemical Physics · 2,198 citations
  4. Reproducibility in density functional theory calculations of solids2016 · Science · 1,640 citations
  5. Machine Learning Force Fields2021 · Chemical Reviews · 1,620 citationsWith Klaus-Robert Müller

From OpenAlex, as of 18 October 2026.

  1. The company share of AI researchers’ top papers rose from 2% to 32%Includes University of Luxembourg. We estimate where leading AI researchers worked when their most-cited papers appeared. The company share rose from 2% in 1975–1979 to 32% in 2020–2024.
  2. Google has the highest combined h-index among AI organizationsIncludes Max Planck Society. Our estimates of combined and median h-index at AI organizations, using current affiliations and OpenAlex records.
  3. 44% of AI career moves go from one university to anotherIncludes Max Planck Society. We estimate how 12,174 AI career moves link universities, companies, labs and government research centers, with net flows and the most common paths.
  4. More people shaping AI studied at Massachusetts Institute of Technology than at any other institutionIncludes Max Planck Society. Our estimates of where the people shaping AI studied and where their careers led, from education records in cited biographies.

Colleagues

People with dated positions at the same organization in the same years.

Sources and credits

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  1. Alexandre Tkatchenko – DeepLearn 2022 Summer deeplearn.irdta.eu. Checked 18 October 2026.
  2. Prof. Dr. Alexandre Tkatchenko humboldt-foundation.de. Checked 18 October 2026.
  3. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journals.aps.org. Checked 18 October 2026.
  4. Tkatchenko Contributes to Recent Achievement in Chemistry ipam.ucla.edu. Checked 18 October 2026.
  5. Machine learning of accurate energy-conserving molecular force fields pmc.ncbi.nlm.nih.gov. Checked 18 October 2026.
  6. Dirac - medal watoc.net. Checked 18 October 2026.
  7. Prof. Tkatchenko receives an ERC grant for drug development with AI researchluxembourg.org. Checked 18 October 2026.
  8. Google Academic Research Award Program recipients research.google. Checked 18 October 2026.
  9. Dolby Symposium: AI in Science phy.cam.ac.uk. Checked 18 October 2026.
  10. Team | Theoretical Chemical Physics tcpunilu.com. Checked 18 October 2026.