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Postdoctoral Fellowship Position on Geometric Deep Learning for Molecule and Material Design

Updated: 20 Feb 2025

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Research / Academic
Amsterdam

Do you have passion for machine learning and molecular modeling? The AI for Chemistry group, headed by Associate Professor Bernd Ensing, is looking for a postdoctoral researcher to perform fundamental research on molecule and material design and structure-property prediction using state-of-the-art machine learning techniques and generative AI combined with quantum chemical modeling.

Join our team!
The AI for Chemistry group, which is part of the Computational Chemistry Theme at the Van ‘t Hoff Institute for Molecular Sciences, has an open position for the project “Geometric deep learning for molecule and material design”. This research project is part of the larger “GroenvermogenNL-HyPRO” programme, connecting 58 partners from academia and industry who work together on research on green hydrogen production. The aim of the project is to develop and apply geometric learning with generative AI algorithms to predict molecular properties, sample chemical space, and suggest improved molecules and materials, such as catalyst complexes, to our experimental collaborators. Your work will take place at the Van ‘t Hoff Institute for Molecular Sciences (HIMS), one of the research institutes of the University of Amsterdam. You will also be connected with the FNWI AI4Science Laboratory, which is located in the Institute for Informatics (IvI).

This is what you are going to do
You will build on generative AI techniques, such as diffusion models, for example by learning from enhanced molecular simulations and conditioning with desired properties, with the aim of designing improved molecules and catalytic materials.
You will:

  • Develop a gen-AI framework for inverse design of molecules and catalyst materials;
  • Use quantum chemical calculations to condition generative models, such as denoising diffusion models, for property guided ligand design;
  • Investigate molecular latent embedding spaces and develop tools to sample, navigate, and interpret such spaces to find molecules and materials with optimal properties;
  • Present your results in international conferences and in scientific papers;
  • Collaborate with AI for Chemistry group members and experimental collaborators of the HyPRO programme.


This is what we ask of you

  • You have a creative, curious and driven nature;
  • You have a recent PhD degree in artificial intelligence with a specialization in natural science or in science, preferably in chemistry, chemical engineering, physics, engineering physics.
  • Experience with geometric machine learning and/or molecular simulation is preferred;
  • You have good programming skills;
  • You have excellent communication skills in oral and written English;
  • You have strong initiative and good time management skills.


This is what more we offer you
We offer a temporary contract for 38 hours per week for the duration of 12 months. The gross monthly salary, based on 38 hours per week and dependent on relevant experience, ranges between € 3,378 - € 5,331 (scale 10). This does not include 8% holiday allowance and 8,3% year-end allowance. The UFO profile Researcher 4 is applicable. A favourable tax agreement, the ‘30% ruling’, may apply to non-Dutch applicants. The Collective Labour Agreement of Dutch Universities is applicable.
Besides the salary and a vibrant and challenging environment at Science Park we offer you multiple fringe benefits:

  • 232 holiday hours per year (based on fulltime) and extra holidays between Christmas and 1 January;
  • multiple courses on topics such as leadership for academic staff;
  • multiple courses on topics such as time management, handling stress and an online learning platform with 100+ different courses;
  • 7 weeks birth leave (partner leave) with 100% salary;
  • partly paid parental leave;
  • a pension at ABP for which UvA pays two third part of the contribution;
  • the possibility to follow courses to learn Dutch.


Are you curious to read more about our extensive package of secondary employment benefits? Take a look here!

This is where you will work
The Van 't Hoff Institute for Molecular Sciences (HIMS) is one of eight institutes of the University of Amsterdam (UvA) Faculty of Science. HIMS performs internationally recognized chemistry and molecular research, curiosity driven as well as application driven. This is done in close cooperation with the chemical, flavor & food, medical and high-tech industries.

Research is organized into four themes: Analytical Chemistry, Computational Chemistry, Synthesis & Catalysis and Molecular Photonics.

The Faculty of Science has a student body of around 8,000, as well as 1,800 members of staff working in education, research or support services. Researchers and students at the Faculty of Science are fascinated by every aspect of how the world works, be it elementary particles, the birth of the universe or the functioning of the brain.

If you recognize yourself in the profile and are interested in the position, we look forward to receiving your motivation letter and CV. You can respond via the red button up to and including 15.03.2025. We will recruit until the position is filled and when a suitable candidate is found.

For questions about the position, please contact:

Work Hours:

38 hours per week

Address:

Science Park 904