PhD position Untangling multi-property NMR signals in drug screening with data-driven neural net...

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The position is suitable for part-time employment.

24.06.2026

Within the Collaborative Research Center (SFB) HyPERiON at KIT, an innovative PhD project is offered that focuses on resolving signal overlap in parallel NMR spectroscopy using artificial intelligence (AI). NMR spectroscopy is a key tool in drug discovery. However, in a parallel setup, signal couplings and overlaps occur that make it difficult to extract critical molecular information. The aim of the project is to develop AI models capable of generating individual, decoupled spectra from coupled NMR spectra.

Within the scope of the project, your responsibilities will include:

• Developing a transformer-based neural network for the processing of NMR spectra
• Creating datasets from existing experiments within the CRC and from your own experiments, which are to be carried out during a research stay at KIT’s Institute of Microstructure Technology (IMT)
• Applying self-supervised pretraining based on masked sequence modeling and task-specific fine-tuning to the trained neural network
• Analyzing the extent to which the developed model can learn the underlying physical principles of nuclear magnetic resonance

You will further be part of HyPERiON, participating in CRC activities and engage with the other PhD students and projects.

Key Focus Areas

• Scalable deep learning methods for nuclear magnetic resonance
• Self-supervised pre-training techniques and transfer learning approaches in Transformer-based architectures
• GPU-based computing and high-performance computing (HPC)
• Application of AI methods in a scientific context

This research center is part of the Helmholtz Association of German Research Centers. With more than 42,000 employees and an annual budget of over € 5 billion, the Helmholtz Association is Germany's largest scientific organisation.

Company

The Helmholtz Association contributes to solving major challenges to assure the future of our society. With more than 47.500 people on staff in 18 national Research Centers and an annual budget of more than 6 billion euros, the Helmholtz Association is Germany’s largest scientific organization. The name Helmholtz stands for concerted research, in which networks form the key principle behind inquiring thought and action.

The profile of the Helmholtz Association

The Helmholtz Association performs cutting-edge research which contributes substantially to solving the grand challenges of science, society and industry. To succeed in meeting these responsibilities, Helmholtz concentrates its work in six research fields: Energy, Earth and Environment, Health, Information, Matter, as well as Aeronautics, Space and Transport. Within each of these fields, research programs are developed by our scientists and regularly evaluated by renowned international experts. Their evaluation forms the basis for the program-oriented funding that is allocated to Helmholtz research. Within the six research fields, Helmholtz scientists cooperate with each other and with external partners – working across disciplinary, organizational and national borders.

Moreover, Helmholtz specializes in large-scale research infrastructures – from accelerator facilities, earth observation satellites, research ships to supercomputers. They form the basis for scientific advances in tackling global societal challenges. Managing national research infrastructure is part of the Helmholtz Association's mission.

Promoting young academics

Helmholtz scientists, a high-performance infrastructure and modern and efficient research management are the ingredients to the Helmholtz Association‘s success and global impact.
Promoting young researchers is a major priority for the Helmholtz Association. Its qualification schemes for young researchers are geared mainly towards PhD students, postdocs and young managers. The Helmholtz Association has set high standards for its talent management. Its strategy begins with targeted recruitment of highly qualified staff at all levels, followed by comprehensive support aimed at further developing their potential. Ensuring equal opportunities is an essential element in all talent management activities undertaken by the Helmholtz Association.

The Helmholtz Graduate Schools and Research Schools at almost all Helmholtz Centers provide doctoral students with the general and specific skills and training they need, as well as ample opportunity to network. The period following a doctorate is decisive in determining the direction and success of a scientific career. For this reason, we established Career Development Centers for postdoctoral researchers in the Helmholtz Centers. This equips young researchers with the skills they need to go on to head a Helmholtz Investigator Group , for example. As an Investigator Group leader, junior scientists can independently set up their own group to conduct research in their specialist field and acquire management skills.

Within its talent management strategy, the Helmholtz Association pays special attention to the increased recruitment of talented female scientists both from Germany and abroad. To this end, there are currently two funding programs supporting this policy: and Helmholtz Distinguished Professorship – Funding for the recruitment of leading international female scientists (W3) .

The increasing complexity of the content, structures and framework conditions of scientific work today requires researchers to organize their projects, their employees and, of course, themselves in a highly professional and effective way. In response to these demands, we have set up the Helmholtz Leadership Academy to provide leaders in science with professional management training. Furthermore, the Helmholtz network provides a platform for the alumni of the Helmholtz Leadership Academy to come together and share their experiences of leadership, career development and lifelong learning.

All of this combined makes the 18 Research Centers of the Helmholtz Association a highly attractive environment for talented researchers from all over the world.

Company info

Telephone

0049-30-206329-0

Location

Anna-Louisa-Karsch-Str. 2
Berlin
Berlin
10178
Germany