PhD positions in deep generative models for inverse design of catalysts

DTU Energy

The Section for Autonomous Materials Discovery at DTU Energy is looking for outstanding candidates for a PhD position within the fields of machine learning for energy materials discovery. The research positions are part an ambitious research project between DTU and KAIST. In this project we will develop a deep learning framework for reverse engineering of catalysts and pave the way for artificial (electro)catalysts capable of producing green fuels and chemicals.

Responsibilities and qualifications
The successful candidate will develop and apply a data-driven learning paradigm, i.e., conditional deep generative models to learn high dimensional probability distribution between target catalytic descriptors and structural/electronic features. The trained models will be used to generate more candidate materials in the phase space that is expected to have unprecedented activity towards certain reactions based on favorable breaking of scaling laws.

This project will be linked with other PhD and postdoc projects within the section working on inverse design of energy materials and run in parallel to a PhD project at KAIST.

You must have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree.

The successful candidate will have obtained excellent grades in his/her Bachelor and Master educations. A solid background in machine learning theory and software development is required. Moreover, knowledge of molecular and materials science through university level courses or project work is preferred. Furthermore, the candidate should be highly motivated and willing to work in a team. Good communication skills in both spoken and written English are a requirement. 

Approval and Enrolment
The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see DTU's rules for the PhD education.

The assessment of the applicants will be made by: Head of Section, Professor Tejs Vegge, and Tenure Track Professor Arghya Bhowmik.

We offer
DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and terms of employment
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is 3 years.

You can read more about career paths at DTU here.

The employment is expected to start October 1st, 2022 or soon thereafter.

Further information
If you need further information concerning these positions, please contact Arghya Bhowmik at or Professor Tejs Vegge  

Please do not send applications to these e-mail addresses, instead apply online as described below.

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark. Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU.

Application procedure
Please submit your online application no later than 30 June 2022 (Danish time). 

Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply online", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

  • A letter motivating the application (cover letter)
  • Curriculum vitae
  • Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale

All interested candidates irrespective of age, gender, race, disability, religion or ethnic background are encouraged to apply.

You may apply prior to obtaining your master's degree but cannot begin before having received it.

DTU Energy
The Department of Energy Conversion and Storage is focused on education, research, and development within functional materials and their application in sustainable energy technologies. The Department is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, polymer solar cells, magnetic refrigeration, superconductivity, thermoelectrics, sustainable synthetic fuels, and batteries. Additional information about the department can be found on

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DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear vision to develop and create value using science and engineering to benefit society. That vision lives on today. DTU has 13,400 students and 5,800 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.