PhD Scholarships in Machine Learning for Materials - DTU Compute

Jobbeskrivelse

Do you want to do research on cutting-edge machine learning methods? If you are establishing a career as a researcher in machine learning, and you are motivated to work with the latest predictive and generative AI for materials, we can offer you the best possible foundation. We seek two highly motivated and talented PhD students to join our group at DTU Compute, and we offer funded PhD scholarships (3-year employment) in a vibrant interdisciplinary research environment.

Project description

Machine learning opens up new opportunities to accelerate the discovery of next-generation energy materials by combining predictive and generative approaches. In this project, we will develop neural diffusion techniques to design materials with targeted optical properties, scaling to large systems through efficient representations and GPU parallelization. We will also create multi-fidelity predictive models that integrate data from quantum simulations and experiments, using techniques such as equivariant graph neural networks with tensor embeddings. We aim to train these methods in a closed-loop framework to enable iterative improvement and seamless feedback between generative design and predictive modeling.

Responsibilities

• Research and develop novel predictive or generative methods for materials discovery.
• Work with state-of-the-art neural network architectures applied to materials data.
• Publish scientific papers and present research results in top machine learning conferences such as NeurIPS, ICLR, and ICML.
• Assist in machine learning teaching and supervision.

Qualifications

• Demonstrated experience in deep learning, preferably including some exposure to graph neural networks or geometric deep learning.
• Proven experience with implementing machine learning methods in Python and Pytorch.
• Familiarity with materials physics is a plus.
• High level of motivation and creative problem-solving skills.
• Excellent communication and writing skills in English.
• 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.

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.

Application procedure

Your complete online application must be submitted no later than 12 October 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:

• Application (cover letter) containing the following headlines: Personal motivation, Research statement, Course background.
• Curriculum vitae (CV)
• Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale

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.