PhD position in Chemical-Spatial differentiable Digital Twin for Atomic-scale Catalyst Design - DTU Energy

Updated: 4 months ago

The Section for Autonomous Materials Discovery at DTU Energy is looking for outstanding candidates for a PhD position within the fields of digital twins and generative multi-scale deep learning models for accelerated discovery of new materials for Power2X. This PhD position specifically targets the development of new a digital twin approach by developing deep generative models for crystal graphs that follow the symmetry groups associated with crystals structure and learns to probabilistically generate low energy structures.

The position is one of the 9 open PhD positions in the 2023 CAPeX PhD cohort call . CAPeX is a 13-year and 300 MDKK “Pioneer Center for Accelerating P2X Materials Discovery”, funded by Danish Ministry of Higher Education and Science, the Danish National Research Foundation, the Carlsberg Foundation, the Lundbeck Foundation, the Novo Nordisk Foundation, and the Villum Foundation. CAPeX is hosted by the Technical University of Denmark (DTU) and co-hosted by Aalborg University (AAU), and unites leading experts from DTU, AAU, University of Copenhagen, Aarhus University, and the University of Southern Denmark with international partners from Stanford University, Utrecht University, and the University of Toronto to form a truly Pioneering Center on P2X. You can read more about the CAPeX research themes and X-trails, our organization, and the other open PhD and postdoc cohort positions at .

Project description
Atomic scale design of catalysts is typically done by searching the chemical composition space. Finding new ways for fast explorations of the structural and compositional phase space fast can accelerate discovery of new catalysts for Power-to-X tenfold. Traditional workflow-based high throughput methods are often slow in traversing the chemical space, as one must search for the low energy atomic structures for all new compositions and evaluate the properties. In this PhD project, we will take a digital twin approach by developing generative deep learning models for crystal graphs that follow the symmetry groups associated with crystals structure and learns to probabilistically generate new low-energy structures and compositions. By utilizing crystal graph data that is labeled for the property as well as unlabeled from open databases, we will train these models to be able to propose new catalysts from a joint distribution of chemical composition and structure that are likely to be highly active for the catalytic Power2X processes under investigation in CAPeX. The digital twin will be implemented in a “Decentralized and AsynchroNous Materials Acceleration Platform” (DANMAP) developed in CAPeX for accelerated closed-loop discovery, synthesis, and testing of candidate materials with a higher fidelity method and it will also be used for further model-based optimization. 

The successful candidate will also work closely with another CAPeX PhD students, working on ML-accelerated density functional theory descriptions of temperature and pressure dependence of catalyst binding energies, and with colleagues at the University of Toronto and the Acceleration Consortium.

The successful candidate will have obtained excellent grades in his/her Bachelor and Master educations. A solid background in workflow, 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.

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.

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 . 

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 appointment terms 
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 aboutcareer paths at DTU here .

The successful candidate is expected to spend a minimum of 6 months at University of Toronto.

The employment is expected to start August 1st, 2023 or as soon as possible thereafter.

Further information 
Further information may be obtained from Tenure Track Assistant Professor Arghya Bhowmik, DTU Energy at  or Professor Tejs Vegge at   

You can read more about the department at

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 
Your complete online application must be submitted no later than 15 June 2023 (Danish time)

Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", 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

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

Applications received after the deadline will not be considered.

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

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 .

Technology for people
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 mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 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.

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