Postdoctoral Research Associate (Wissenschaftliche*r Mitarbeiter*in, salary level E 13 TV-L)

The AI4Mol project – part of the NEXT.IN.NRW initiative – is a cutting-edge collaboration between the University of Münster, its spin-off ChemInnovation, and Lab25 as experts for UI/UX. It aims to revolutionize molecular structure elucidation by tailoring advanced machine learning techniques to mass spectrometry. The project will combine explainable AI, human-in-the-loop strategies and model contextualization to push the boundaries of automated chemical data interpretation. Part of the project will be the analyzation of mass spectrometric data e.g. by unsupervised learning, the development of novel dual-input models, researching methodologies for uncertainty estimation as well as studies on the human perception of a model’s prediction. While being free in choosing approaches & topics of your studies, the interdisciplinary setup ensures direct translation of your fundamental research into industrial applications. With access to high-end GC-MS infrastructure and a GPU/CPU cluster, the project offers a unique environment for impactful innovation.

As a Postdoctoral Researcher at the Glorius Group (University of Münster), you will lead the design, development, and evaluation of machine learning models for structure elucidation. Goal is to yield machine learning models capable of reacting on (chemical) inputs from users while having a clean and understood uncertainty allowing for true human-machine interaction and therefore ideal structure elucidation. Your work will range from analysing the chemical spaces of mass spectrometric data over designing explainable AI systems, implementing multi-input model architectures to the development of methods for uncertainty quantification. Since broad training, test, and applicational data is available, the role involves (virtual) data generation and augmentation as well as benchmarking.

You will collaborate with researchers from ChemInnovation as well as UI/UX experts from Lab25 to test your methodologies in the field while ensuring high applicational impact. Within the Glorius Group you will be embedded within the subgroup for molecular machine learning while the high interdisciplinary of the group allows you to interact with researchers from various fields of wet chemical research.

• You are excited to work at the intersection between chemistry, AI, and software development.
• Working in an interdisciplinary team between scientists & non-scientists motivates you.
• You are eager to develop and implement your own research ideas independently.
• Analytical thinking and a structured approach to problem-solving are second nature to you.
• You enjoy taking the initiative and leading research projects, including mentoring students.
• Strong communication skills are part of your toolkit, and you can explain your research to (non)- scientists -
• You hold a doctoral degree in a STEM field, ideally in chemistry, computer science, or mathematics. - Machine learning is your field of expertise, and you had touchpoints to AI for chemistry applications.
• A solid foundation in analytical and synthesis chemistry strengthens your skillset.
• Python is your go-to programming language, and you are proficient with libraries like PyTorch.
• You are familiar with the current research landscape of (molecular) machine learning
• During your previous studies you gained experience in developing and applying machine learning models.
• You know how to streamline typical data-science workflows from data acquisition to visualization.
• Through your work you gained practical experience working with Linux on shared server systems.

Our Offer:

• Salary as per TV-L E13 (from 57.000 to 65.000€ per annum, depending on recognition of relevant professional experience made before)
• 30 vacation days per year and full-time working at 39.83 hours per week
• Flexible starting date in Autumn 2025 – October preferred
• Fixed-term position 2 years
• Occasional remote work possible
• Interdisciplinary approach – at the interface between chemistry, AI & software development
• From research to application – see how your fundamental research is utilized in real-world usecases
• Dive into the group’s broad topics from catalysis over on-surface chemistry to lipid research

• Appreciation, commitment, openness and respect - these are values are important to us.
• Whether you need care or childcare - our Family Service Office offers you specific support services to help you balance your private and professional life.
• Your individual, customized training and further education is not only important to us as an educational institution, but a matter close to our hearts.
• From Aikido to Zumba - our sports and health programs from A to Z ensure your work-life balance. -
• You will benefit from numerous public sector benefits such as an attractive company pension scheme (VBL), a special annual payment and a job that is hardly dependent on economic fluctuations.