PhD scholarship in Geometric Deep Learning for Materials DTU Energy

The section for Atomic Scale Materials Modelling (ASM) at DTU Energy is looking for two outstanding candidates for PhD scholarships within the field of Geometric deep learning for materials.

Responsibilities and qualifications
You will break new ground in AI4Materials by joining one of two tightly connected PhD projects at DTU Energy:

1. Develop train and deploy efficient generative models and reinforcement learning models for 3D graphs of materials to explore vast inorganic chemical spaces and design synthesizable energy materials. You will couple such models with physics simulation-based workflows to evaluate stability properties and synthesizability-by-design in close collaboration with NTU Singapore.
2. Develop software frameworks APIs and workflows for foundational machine learning potentials (MLPs). You will develop geometric graph manifold learning methods and utilize those to learn from heterogeneous quantum mechanical datasets. You will implement and benchmark state-of-the-art GNN-based MLPs and build autonomous finetuning and active learning pipelines that make advanced ML potentials usable by a broad research community.

Across both projects you will design implement and validate robust computational workflows. You will co-develop well-documented shareable codebases and tools following modern software engineering practices. You will collaborate closely with international partners including research stays. You will contribute to a culture of open inclusive and collaborative research within the team at DTU Energy.

You will be part of a highly interdisciplinary environment with expertise spanning physics chemistry materials science and computer science with strong ties to international partners and large research centres.

We are looking for candidates who:

Have a two-year MSc degree (120 ECTS points or equivalent to a two-year masters degree) or equivalent in physics chemistry materials science chemical engineering computer science applied mathematics or a related field.

Have documented experience in some of the following:

1. Computational materials modelling or quantum mechanical simulations (e.g. DFT MD).
2. Machine learning / deep learning (preferably including GNNs generative models or foundation models).
3. Scientific software development high-performance computing and data infrastructure.
4. Are comfortable programming in Python and working with modern scientific computing tools.
5. Have experience with high-throughput workflows MLOps open-source development.

We expect you to work independently take ownership of your project and thrive in a collaborative international team. You will also be required to communicate clearly in English both in writing and verbally.

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 DTUs rules for the PhD education.

Assessment
The assessment of the applicants will be made by: Head of Section Professor Juan Maria Garcia Lastra and Associate 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 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.

Starting date is 1 March 2026 (or according to mutual agreement). The position is a full-time position.

You can read more about career paths at DTU here.

Further information
Further information may be obtained from Assoc. Prof. Arghya Bhowmik ()

You can read more about DTU Energy at

If you are applying from abroad you may find useful information on working in Denmark and at DTU at DTU Moving to you have the option of joining our monthly free seminar PhDrelocation 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 19 December 2025(23:59 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
• List of publications (if any) indicating scientific highlights
• List of References (at least one)

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

Applications received after the deadline will not be considered.

All interested candidates irrespective of age gender disability race religion or ethnic background are encouraged to apply. As DTU works with research in critical technology which is subject to special rules for security and export control open-source background checks may be conducted on qualified candidates for the position.

The Department of Energy Conversion and Storage (DTU Energy) focuses on research and development of functional materials components and systems for sustainable energy technologies. The technologies include fuel cells electrolysis power-to-x batteries and carbon capture. The research is based on strong competences on electrochemistry atomic scale and multi-physics modelling autonomous materials discovery materials processing and structural analyses. We also focus on educating engineering students at all levels ranging from BSc MSc PhD to lifelong learning students. We have about 300 dedicated employees. Read more about us at .

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 UNs 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 13500 students and 6000 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.