Doctoral researcher (PhD student) in Quantum Machine Learning Force Fields for Molecule-Protein Interactions

at University of Luxembourg
Published November 2, 2022
Location Luxembourg, Luxembourg
Category Machine Learning  
Job Type Scholarship  


The University of Luxembourg is an international research university with a distinctly multilingual and interdisciplinary character. The University was founded in 2003 and counts more than 6,700 students and more than 2,000 employees from around the world. The University’s faculties and interdisciplinary centres focus on research in the areas of Computer Science and ICT Security, Materials Science, European and International Law, Finance and Financial Innovation, Education, Contemporary and Digital History. In addition, the University focuses on cross-disciplinary research in the areas of Data Modelling and Simulation as well as Health and System Biomedicine. Times Higher Education ranks the University of Luxembourg #3 worldwide for its “international outlook,” #20 in the Young University Ranking 2021 and among the top 250 universities worldwide.

The University of Luxembourg invites applications to the following vacancy in the Department of Physics and Materials Science ( within its Faculty of Science, Technology and Medicine: Doctoral researcher (PhD student) in Quantum Machine Learning Force Fields for Molecule-Protein Interactions

The University of Luxembourg is looking for a doctoral candidate to start working on the project “Quantum Machine Learning Force Fields for Molecule-Protein Interactions” funded by the H2020-MSCA-ITN-2020 ( Computational modelling of drug-protein binding is of vital importance in the modern drug discovery pipeline as it mitigates the cost, time, and resources required to screen novel candidates for biological targets, genetic studies, and gene technology. The recent combination of machine learning (ML) to accelerate quantum-mechanical (QM) calculations has already led to breakthroughs in our ability to obtain dynamical insights into small molecules. However, large realistic molecules remain out of reach of QM/ML approaches. Hence, this project aims at the development and validation of reliable QM/ML force fields to investigate the dynamics of drug-protein systems of pharmaceutical relevance.

The candidate will be integrated into the activities of the Theoretical Chemical Physics group lead by Prof. Alexandre Tkatchenko ( for the first half of the doctoral studies (18 months) while the second half will be carried out at AstraZeneca under the supervision of Dr. Ola Engkvist (Sweden, 18 months). This project will allow the candidate to interact with the scientific staff from some of the world’s top universities and pharmaceutical companies.

Your Role...

The candidate’s tasks include:

  • Conducting world-class research in the field of Machine Learning Force Fields
  • Participating actively in the TCP research group ( and the AIDD consortium (
  • Communicating research results in international conferences and journals
  • Building a strong link to the project partner AstraZeneca
What we expect from you…

We are looking for enthusiastic candidates with a master’s degree in Physics, Chemistry, Material Science or Computer Science. Personal initiative, the ability to work independently as well as team-oriented research and language skills (English) are expected. Applications from women are particularly welcome. The same applies to people with disabilities.

Due to the European Commission’s eligibility criteria, candidates must not have resided or carried out their main activity (work, studies, etc.) in Luxembourg for more than 12 months in the 3 years immediately before the recruitment date. Compulsory national service, short stays such as holidays, and time spent as part of a procedure for obtaining refugee status under the Geneva Convention are not taken into account.

We offer...

  • A large and dynamic department with an exciting international environment
  • The chance to work within an excellent consortium for a European Industrial Doctorate funded by the European Commission
  • Training in scientific and transferable skills; participation in schools, conferences and workshops
In Short...
  • Contract Type: Fixed Term Contract 18 Month
  • Work Hours: Full Time 40.0 Hours per Week
  • Location: Limpertsberg
  • Employee and student status
  • Job Reference: UOL05364 / DPHYMS

The yearly gross salary for every PhD at the UL is EUR 38028 (full time)

How to apply...

Applications should include:

  • A letter of motivation
  • A detailed CV
  • At least two letters of reference

We ensure a full consideration for applications received by 30 November 2022. Please apply ONLINE formally through the HR system. Applications by email will not be considered.

The University of Luxembourg embraces inclusion and diversity as key values. We are fully committed to removing any discriminatory barrier related to gender, and not only, in recruitment and career progression of our staff.

In return you will get…
  • Multilingual and international character. Modern institution with a personal atmosphere. Staff coming from 90 countries. Member of the “University of the Greater Region” (UniGR).
  • A modern and dynamic university. High-quality equipment. Close ties to the business world and to the Luxembourg labour market. A unique urban site with excellent infrastructure.
  • A partner for society and industry. Cooperation with European institutions, innovative companies, the Financial Centre and with numerous non-academic partners such as ministries, local governments, associations, NGOs …
Further information...

For further information, please contact Dr. Leonardo Medrano Sandonas, at, or Prof. Dr. Alexandre Tkatchenko, at