PhD on Machine Learning-based Simulation for Materials Discovery

PhD on Machine Learning-based Simulation for Materials Discovery

Published Deadline Location
22 Jun 17 Jul Eindhoven

Job description

We are looking for a motivated student to join a Project on the intersection of Physics and Machine Learning. The position is in the Materials Simulation & Modelling (MSM) Group in the Applied Physics Department (TU/e). MSM is a group dedicated to the simulation and design of novel materials and complex molecules for innovative, exciting and groundbreaking energy applications. This PhD position will be to work in the project entitled: 'Towards in silico DNA for materials', supported by three research institutes at TU/e, ICMS, EIRES, and EAISI. Exploring this field of research with the three institutes will contribute to a strong TU/e expert network in this area. Jointly we strive to push the boundaries of science. The project will be carried out under the supervision of prof. Sofia Calero and co-supervision of Dr. Vlado Menkovski. Prof. Calero is an expert in simulation and modelling from the Applied Physics department at TU/e . Dr. Vlado Menkovsk is an expert in Machine Learning from the Mathematics and Computer Science department at TU/e. 

PhD programs at TU/e are four-year research positions, having as a primary goal to educate excellent, independent researchers. The program is in English and entails post-master level education in the form of courses and projects aiming at cutting-edge research that results in scientific publications and specific practical applications. For more information about the TU/e PhD program

We are developing a novel framework for Materials Discovery  based on a combination of first principle Physics simulation and Machine Learning based simulation of materials. In the scope of this project we are also specifically looking to identify the most efficient zeolite for carbon capture. We aim to use Machine Learning based simulation, relying on Deep Generartive Models to significantly scale-up the simulation of materials that would allow us to efficiently explore the parameter space of the materials to uncover the materials with desired properties.

In the context of Material Science we aim to advance the state of the art by developing novel methods for discovery of new materials. As a multidisciplinary project we also aim to advance the state of the art of Machine Learning. Driven by the application of Deep Generatrive models for simulation of materials, we aim to develop new methodologies that are well suited for this task.

We will publish in top venues of Material and Computer Science (see details about publicatons and journals at as well as Machine Learning venues as ICML, NeurIPS, ICLR and AAAI.


Eindhoven University of Technology (TU/e)


  • A master's degree (or an equivalent university degree) in mathematics, physics, computer science or similar.
  • A research-oriented attitude.
  • Ability to work in a team and interested in collaborating with the industrial partners.
  • Fluent in spoken and written English.

Conditions of employment

  • A meaningful job in a dynamic and ambitious university with the possibility to present your work at international conferences.
  • A full-time employment for four years, with an intermediate evaluation (go/no-go) after nine months.
  • To develop your teaching skills, you will spend 10% of your employment on teaching tasks.
  • To support you during your PhD and to prepare you for the rest of your career, you will make a Training and Supervision plan and you will have free access to a personal development program for PhD students (PROOF program).
  • A gross monthly salary and benefits (such as a pension scheme, pregnancy and maternity leave, partially paid parental leave) in accordance with the Collective Labor Agreement for Dutch Universities.
  • Additionally, an annual holiday allowance of 8% of the yearly salary, plus a year-end allowance of 8.3% of the annual salary.
  • Should you come from abroad and comply with certain conditions, you can make use of the so-called '30% facility', which permits you not to pay tax on 30% of your salary.
  • A broad package of fringe benefits, including an excellent technical infrastructure, moving expenses, and savings schemes.
  • Family-friendly initiatives are in place, such as an international spouse program, and excellent on-campus children day care and sports facilities.

Additional information

More information

Do you recognize yourself in this profile and would you like to know more? Please contact
Sofia Calero (S.Calero[at] or Vlado Menkovski (V.Menkovski[at]

For information about terms of employment, click here or contact HRServices.flux[at]

Please visit to find out more about working at TU/e!


We invite you to submit a complete application by using the 'apply now'-button on this page.
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 your application as soon as possible.
The vacancy will remain open until the position is filled.

We do not respond to applications that are sent to us in a different way.

Please keep in mind you can upload only 5 documents up to 2 MB each. If necessary please combine files.


  • PhD
  • Engineering
  • max. 38 hours per week
  • University graduate
  • V34.5729


Eindhoven University of Technology (TU/e)

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De Rondom 70, 5612 AP, Eindhoven

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Application procedure

Application procedure

Make sure to apply no later than 17 Jul 2022 23:59 (Europe/Amsterdam).