We are offering an interesting

PhD Position - AI-Enhanced Knowledge Graphs for Sustainable Hydrogen Technologies

titel

At the Institute of Energy Technologies – Theory and Computation of Energy Materials (IET-3), we focus on expanding fundamental understanding of electrochemical phenomena, designing next-generation materials, and optimizing advanced energy technologies. Our diverse approach spans from physical-mathematical theory and quantum mechanical simulations to large-scale AI-driven data pipelines. This holistic methodology ensures our research impacts everything from small-scale characterization through to device-level performance optimization. To accelerate the digital transformation of materials R&D, we implement deep learning for materials characterization, inverse molecular design for targeted synthesis, and advanced ontologies/graph databases for efficient data management. Our overarching goal is to create an AI-based platform that streamlines the entire development chain for hydrogen energy solutions—from lab-scale experiments to device integration.

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Your Job:

We invite applications for a PhD candidate to contribute to AIMWORKS, a Helmholtz-funded research initiative devoted to developing AI-enhanced knowledge graphs for materials science in hydrogen technologies. The AIMWORKS project leverages advanced AI agents—including large language models (LLMs) and Retrieval Augmented Generation (RAG)—to automate data ingestion and semantic enrichment across complex, multimodal datasets. By integrating established ontologies such as EMMO with graph databases (Neo4j), this project aims to elevate data interoperability and foster collaborative, FAIR data practices throughout the Helmholtz Association.

Your specific tasks in the different areas:

Knowledge Graph & Ontology Integration

  • Develop methods for mapping heterogeneous data (text, images, tabular results) into an ontology-based knowledge graph using EMMO and Neo4j
  • Employ LLM-based approaches to extract and structure metadata, ensuring seamless semantic interoperability for hydrogen technology research



AI Workflow Automation

  • Contribute to the design and implementation of agentic workflows for data collection, preprocessing, and iterative refinement of knowledge graphs
  • Work with modern AI frameworks (e.g., LangChain, PyTorch, TensorFlow) to automate information extraction and annotation across large scientific datasets



Data FAIR-ification & Quality Control

  • Define protocols for metadata standards in alignment with FAIR principles (Findable, Accessible, Interoperable, Reusable)
  • Establish automated pipelines for data ingestion, validation, and semantic annotation, collaborating with HPC services for large-scale analytic



Application to Hydrogen Technologies

  • Apply developed AI/ML models to optimize materials design, characterizing essential properties and performance metrics across the hydrogen value chain.
  • Deploy advanced LLMs for Retrieval Augmented Generation, feeding relevant scientific content into knowledge graph construction and refinement.



Collaboration & Dissemination

  • Work closely with project partners at FZ Jülich (IET-3), KIT, and beyond.
  • Present results at international conferences, co-author high-impact publications, and actively participate in the AIMWORKS consortium’s collaborative ecosystem.

Your Profile:

Academic Qualifications

  • Master’s degree in Physics, Chemistry, Materials Science, Computer Science, or related fields.



Technical Skills

  • Proficiency in Python
  • Familiarity with semantic technologies and graph databases
  • Basic understanding of large language models (LLMs) and AI-based data extraction methods



Research Mindset

  • Proven problem-solving and analytical skills, with a passion for interdisciplinary collaboration
  • Interest in bridging fundamental research and digital integration for sustainable hydrogen solutions



Communication & Teamwork

  • Excellent English language skills (spoken and written)
  • Strong interpersonal competencies for effective collaboration in a dynamic, international team

Our Offer:

We work on the very latest issues that impact our society and are offering you the chance to actively help in shaping the change! We offer ideal conditions for you to complete your doctoral degree:

High-Impact Environment

  • Conduct frontier research at the intersection of AI, materials science, and sustainable hydrogen technologies


Professional Development

  • Access to exclusive training programs (e.g., HITEC Graduate School), plus networking opportunities across Helmholtz centers and industrial partners
  • Further development of your personal strengths, e.g. through an extensive range of training courses; a structured program of continuing education and networking opportunities specifically for doctoral researchers via JuDocS, the Jülich Center for Doctoral Researchers and Supervisors: https://www.fz-juelich.de/en/judocs


Cutting-Edge Infrastructure

  • State-of-the-art HPC resources, advanced AI toolkits, and fully equipped labs for physical and computational experimentation


International Collaboration

  • Engage with leading experts in digital materials science, knowledge graph development, and hydrogen technologies


Support & Compensation

  • The position is for a fixed term of 3 years, with possible extension
  • 30 days of annual leave and provision for days off between public holidays and weekends (e.g. between Christmas and New Year)
  • Targeted services for international employees, e.g. through our International Advisory Service
  • Pay in line with 75% of pay group 13 of the Collective Agreement for the Public Service (TVöD-Bund) and additionally 60 % of a monthly salary as special payment („Christmas bonus“). The monthly salaries in euros can be found on page 66 of the PDF download: https://go.fzj.de/bmi.tvoed Further information on doctoral degrees at Forschungszentrum Jülich including our other locations is available at: https://www.fz-juelich.de/gp/Careers_Docs


In addition to exciting tasks and a collaborative working atmosphere at Jülich, we have a lot more to offer: https://go.fzj.de/benefits

We welcome applications from people with diverse backgrounds, e.g. in terms of age, gender, disability, sexual orientation / identity, and social, ethnic and religious origin. A diverse and inclusive working environment with equal opportunities in which everyone can realize their potential is important to us.

We look forward to receiving your application. The job will be advertised until the position has been successfully filled. You should therefore submit your application as soon as possible.

Apply now

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If your questions have not yet been answered via our FAQs , please send us a message via our contact form.

Please note that for technical reasons we cannot accept applications by e-mail.

Last Modified: 30.01.2025