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PhD in Generative Artificial Intelligence for Material Design

PhD in Generative Artificial Intelligence for Material Design

Irène Curie Fellowship
Applied Physics and Science Education


Are you inspired by [how Artificial Intelligence can drive development of new materials]? In this project you will work on [generative Artificial Intelligence for simulation of properties of new materials]. You will develop technology towards the discovery of new materials with direct application in green energy and sustainability.

Job Description

The main challenge of the position is to create a methodological framework to build in silico DNA for materials, where materials are identified by their ‘genome’ and their properties. To achieve this, we use simulation of materials based on first principle (molecular simulation) and scaled by generative machine learning (ML).

Initially, we aim to validate the approach with compounds from the family of metal organic framework (MOFs). The atomic structure of the MOFs will be distilled into DNA-like strands to form identifiers and accompanied with descriptors that represent the properties of the material. These properties may be relevant to the application of MOFs to varied green hydrogen technologies. We will use MOFs for their versatility and will focus on hydrogen for being a clean, sustainable energy vector that needs to be turn into an alternative green fuel.

You will work embedded in two groups. The group of Data Mining (MCS department) with focus on scientific ML and the group of Materials Simulation and Modelling (APSE department). During your thesis you will contribute to generate the first strands of DNA and you advance the state-of-the-art in both molecular simulation and generative ML. For molecular simulation you will learn the use of the RASPA software (, developed in the group. 

You can see more details about this idea in this link (

Besides research you will also contribute to education within the department. Apart from supervising BSc and MSc students in their research projects, other assistance in education, e.g. in bachelor, or masters courses is usually limited to around 5% of your contract time.

You can find more information about our research here: 


  • A master’s degree (or an equivalent university degree) in <Physics and/or Mathematics>.
  • A research oriented attitude.
  • Ability to work in a team
  • Fluent in spoken and written English.


A meaningful job in a dynamic and ambitious university, in an interdisciplinary setting and within an international network. You will work on a beautiful, green campus within walking distance of the central train station. In addition, we offer you:

  • Full-time employment for four years, with an intermediate evaluation (go/no-go) after nine months. You will spend 10% of your employment on teaching tasks.
  • Salary and benefits (such as a pension scheme, paid pregnancy and maternity leave, partially paid parental leave) in accordance with the Collective Labour Agreement for Dutch Universities, scale P.
  • A year-end bonus of 8.3% and annual vacation pay of 8%.
  • High-quality training programs and other support to grow into a self-aware, autonomous scientific researcher. At TU/e we challenge you to take charge of your own learning process.
  • An excellent technical infrastructure, on-campus children's day care and sports facilities.
  • An allowance for commuting, working from home and internet costs.
  • A Staff Immigration Team and a tax compensation scheme (the 30% facility) for international candidates.

Informatie en sollicitatie

About us

Eindhoven University of Technology is an internationally top-ranking university in the Netherlands that combines scientific curiosity with a hands-on attitude. Our spirit of collaboration translates into an open culture and a top-five position in collaborating with advanced industries. Fundamental knowledge enables us to design solutions for the highly complex problems of today and tomorrow. 


Do you recognize yourself in this profile and would you like to know more?
Please contact the hiring manager Prof. Sofia Calero, s.calero[at]

Visit our website for more information about the application process or the conditions of employment. You can also contact HRServices.flux[at]

Are you inspired and would like to know more about working at TU/e? Please visit our career page.


We invite you to submit a complete application by using the apply button. The application should include a:

  • Cover letter in which you describe your motivation and qualifications for the position.
  • Curriculum vitae, including a list of your publications and the contact information of three references.
  • Brief description of your MSc thesis.

We look forward to your application and will screen it as soon as we have received it. Screening will continue until the position has been filled.