Postdoc in Artificial Intelligence-Driven Material Discovery in Environmental and Resource Engineering - DTU Sustain

Are you an Artificial Intelligence researcher who would like to accelerate material discovery for their applications in water treatment, energy conversion, and resource recovery? If so, we invite you to apply for this exciting Postdoctoral position in the area of Artificial Intelligence for Advanced Materials with an emphasis on environmental and resource engineering. 

Responsibilities and qualifications
We are seeking a highly motivated postdoctoral researcher to join our interdisciplinary team working at the frontier of artificial intelligence and materials science. The postdoc will lead efforts to apply state-of-the-art AI techniques (machine learning, deep learning, generative models, etc.) to the discovery and development of new materials in critical domains: water, energy and resource recovery. This position offers a unique opportunity to collaborate closely with experimental chemists and materials scientists – using AI to predict promising materials, guiding their synthesis in the lab, and iteratively refining models with experimental feedback. The ultimate goal is to accelerate innovation in sustainable materials (e.g. catalysts, functional materials and membranes for clean water, sustainable fuels, chemical cycling of plastic waste) by leveraging data-driven methods.

This role also offers an exciting opportunity for project management, with AI tools to explore how machine learning, computational modelling, and advanced data analytics can accelerate not only the discovery, characterization, and optimization of materials but also project assessment and communication. You will collaborate closely with material scientists, environmental and resource engineers, as well as industry partners in several EU and Danish Innovation projects, to translate computational insights into tangible, real-world solutions.

Responsibilities

• Lead and shape the research agenda in AI-driven advanced materials, focusing on applications in water purification, energy conversion and storage, and resource recovery.
• Develop, implement, and validate machine learning models to predict and optimize materials performance under various environmental conditions.
• Collaborate closely with experimental researchers to integrate computational findings with laboratory-based results, guiding the design and fabrication of next-generation materials.
• Publish high-quality research articles, present findings at international conferences, and actively participate in knowledge exchange across disciplines.
• Project management and collaboration with researchers and industrial partners.

Qualifications
As a formal qualification, you must hold a PhD degree (or equivalent). Specifically, a PhD in Computer Science, Data Science, Materials Science and Engineering, Chemical Engineering, Environmental Engineering, or a related field. 

Candidates with a primary background in AI/ML must show a strong interest in materials applications; those with a materials/chemistry background must demonstrate significant experience in AI/ML.

In addition to this the best qualified candidate has:

• Demonstrated expertise in machine learning, deep learning, or related AI methodologies, preferably applied to materials discovery or optimization.
• Proven experience with programming and data analysis tools. 
• Fluency in Python, including experience writing data analysis scripts and model training code. Experience with scientific computing and data libraries (NumPy, pandas, scikit-learn, etc.). Hands-on knowledge of deep learning libraries (PyTorch, TensorFlow) is preferred, and experience with materials-specific Python libraries (pymatgen, RDKit, ASE, etc.) is a plus. 
• Strong track record of publications in peer-reviewed journals, showcasing the ability to carry out high-quality, independent research.
• Excellent communication and interpersonal skills, with the ability to work effectively across disciplines and convey complex ideas clearly.
• A proactive, self-driven attitude and a genuine passion for advancing sustainable technologies and improving environmental outcomes.

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. 

You can read more about career paths at DTU here.

Further information 
Further information may be obtained from Professor and Head of Section Wenjing (Angela) Zhang (wenz@dtu.dk), tel.: +45 2035 2356.

You can read more about DTU Sustain at https://sustain.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 May 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)
• CV
• Academic Diplomas (MSc/PhD – in English)
• List of publications
• Research experience and plan (Please describe your previous research projects and propose research activities in the field of Artificial Intelligence-Driven Material Discovery in Environmental and Resource Engineering)

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.

DTU Sustain - Department of Environmental and Resource Engineering - is one of the largest university departments specializing in environmental and resource engineering in Europe. The department conducts research, development & scientific advice and provides educational programs and service to society.  We are working to develop new environmentally friendly and sustainable technologies, methods and solutions, and to disseminate this knowledge to society and future generations of engineers. The Department has approximately 300 staff from more than 30 nationalities.

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.