PhD scholarship in Machine Learning-Accelerated Reaction Mechanism Discovery DTU Energy

Join a young research group dedicated to transforming materials discovery from empirical exploration to predictive design. Our research program builds on a synergy of high-throughput virtual screening generative machine learning (ML) models and automated reaction exploration to gain insights into complex chemical systems.

This is an opportunity to work at the forefront of computational chemistry and develop new methodologies that push simulations into length- and time-scales that traditional methods cannot reach. You will be embedded in the Pioneer Center CAPeX an interdisciplinary hub that hosts multiple research groups working on self-driving laboratories. This environment allows for close integration between your computational models and high-throughput experimentation platforms.

Responsibilities and qualifications
As a PhD candidate you will work on developing synergistic workflows to model dynamic multi-phase systems. Your primary focus will be to overcome the limitations of current simulation methods by enhancing machine learning interatomic potentials and develop ML approaches to model rare events and complex environments.A key focus will be solving the chicken-and-egg problem of sampling: developing algorithms that learn to bias simulations automatically without requiring prior knowledge of the will contribute to open-source software frameworks and develop strategies to guide open-ended explorations systematically toward desired project involves strong collaborations with domain experts to align your theoretical models with large-scale experimental datasets.

What to expect:

• Tackle fundamental challenges in sampling and optimization such as automating the discovery of transition pathways in high-dimensional potential energy surfaces.
• Work on cutting-edge ML methods including generative models stochastic sampling and uncertainty quantification. Applying them to atomistic systems opens new possibilities of combining learned metrics with simulated quantities.
• Bridge theory and experiment as part of an interdisciplinary center with access to systematic data from high-throughput experimentation to refine and validate your models.
• Study chemical reactions relevant to current research on the sustainable production of hydrogen liquid fuels and specialty chemicals that are relevant for industrial processes.

You ideally have

• A background in computer science chemistry physics materials science or a related field.
• Experience with deep learning frameworks preferably in the context of generative models.
• Experience with atomistic simulations and quantum chemical calculations.
• Interest in software development and automating computational workflows.
• Curiosity for understanding fundamental reaction mechanisms and atomistic processes.
• Interest in applying theoretical models and ML to solve fundamental scientific problems.
• Willingness to work in an international interdisciplinary and collaborative team.

You must have a two-year masters degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year masters 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 seeDTUs rules for the PhD education.

Assessment
The assessment of the applicants will be made by Tenure Track Assistant Professor Miguel Steiner and Professor Tejs Vegge.

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 September 2026 (or according to mutual agreement). The position is a full-time position.

You can read more aboutcareer paths at DTU here.

Further information
Further information may be obtained from Tenure Track Assistant Professor Miguel Steiner () and Director of CAPeX Prof. Tejs Vegge ().

At CAPeX we value diversity within our applicant pool and encourage individuals from diverse backgrounds to submit their applications. We believe that fostering diversity in the research environment enhances creativity and encourages cross-sectoral collaboration ultimately contributing to the successful execution of excellent research. Through initiatives like the VILLUM FOUNDATION and Novo Nordisk Foundations Living Labs initiative we actively foster diversity and strive to improve gender balance. Currently we are defining the #WomeninCAPeX network aimed at supporting female talent and leadership in Power2X.

If you are applying from abroad you may find useful information on working in Denmark and at DTU atDTU 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 30April 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:

• 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 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 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 Discoveryunites 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 ().

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 educatingengineering 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.