If you are establishing your career at the intersection of materials chemistry, machine learning, and atomistic simulations, this position offers the opportunity to help shape a new generation of autonomous materials discovery platforms. At DTU Energy and the Pioneer Center CAPeX, you will contribute to developing AI-driven approaches that connect predictive simulations with robotic experimentation for accelerated discovery and synthesis of advanced materials for sustainable energy technologies.

You will join a highly interdisciplinary and international research environment spanning materials chemistry, machine learning, robotics, and energy materials. The project is part of the broader vision of developing autonomous systems capable of predicting and experimentally realising novel functional materials.

Responsibilities and qualifications
Your overall focus will be to develop computational frameworks for predictive materials synthesis using machine learning interatomic potentials, atomistic simulations, and data-driven workflows. The position will contribute to the development of autonomous discovery pipelines that integrate simulations with experimental synthesis and structural characterisation.

You will work closely with researchers in materials chemistry, machine learning, and robotics, and collaborate with both national and international partners.

Your primary tasks will be to:

• Develop and apply machine learning interatomic potentials for materials chemistry
• Perform atomistic simulations and molecular dynamics across diverse materials systems
• Integrate computational predictions with autonomous experimental workflows
• Contribute to development of data-driven optimisation and analysis pipelines
• Participate in collaborative research within CAPeX and associated international collaborations
• Disseminate results through scientific publications and conference presentations

You are expected to have:

• A PhD degree in materials science, chemistry, physics, computer science, or a related field
• Experience with atomistic simulations and molecular dynamics
• Experience with machine learning for materials science, chemistry, or physics
• Strong programming skills in Python
• Experience with machine learning, data science, or scientific computing
• Excellent communication skills in spoken and written English

Experience with one or more of the following areas is advantageous, but not required:

• Machine learning interatomic potentials
• Autonomous laboratories or scientific automation
• Structural characterisation methods
• High-performance computing
• Generative AI or active learning methods for materials discovery

As a formal qualification, you must hold a PhD degree (or equivalent).

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 2 years.

Starting date is 1 November 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 Tenure Track Assistant Professor Andy Sode Anker, [email protected]

You can read more about DTU Energy at www.energy.dtu.dk

You can read more about CAPeX at: www.capex.dtu.dk

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark.

Application procedure
Your complete online application must be submitted no later than 1 August 2026 (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:

• Application (cover letter)
• CV
• Academic Diplomas (MSc/PhD – in English)
• List of publications
• Contact information for 2 references

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 section for Autonomous Materials Discovery focuses on developing methods, tools, and hardware that accelerate the pace of material discovery for energy conversion and storage applications. You will work with around 40 colleagues with diverse backgrounds in computational and experimental science, machine learning, and artificial intelligence. We work with our colleagues across the department on various projects related to sustainable energy materials.

The Pioneer Center for Accelerating P2X Materials Discovery unites leading Power2X experts from five Danish and three international universities in conducting fundamental strategic research and delivering transformative breakthroughs across scientific disciplines, methods, and sustainable and scalable materials discovery and development. By building upon recent advances in complementary fields like computational materials design, operando characterization, and scalable materials synthesis, as well as autonomous robotics, digital twins, AI, and machine learning, CAPeX will reinvent how we invent new sustainable materials for Power2X (www.capex.dtu.dk).

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 www.energy.dtu.dk.

DTU – For the benefit of society since 1829
DTU is one of Europe's leading elite technical universities. Through research and education at an international top level, we create solutions to the major societal challenges of our time and help secure Europe's global leadership in sustainable technological development. Since Hans Christian Ørsted founded DTU almost 200 years ago, our mission has remained the same: We develop and create value through the natural and technical sciences for the benefit of society. DTU has 13,800 students, 1,600 PhD students, and 6,500 employees. We work in an international environment and have an inclusive, stimulating, and informal work culture. DTU has campuses in all parts of Denmark and in Greenland and collaborates with the best universities around the world.

Location
Kgs. Lyngby, Denmark

Apply Before
2026-08-01T21:59:00+00:00