PhD position Untangling multi-property NMR signals in drug screening with data-driven neural networks 75% part-time

Karlsruhe Institute of Technology (KIT) – The University in the Helmholtz Association In close partnership with society, KIT develops solutions for challenges – from climate change, energy transition and sustainable use of natural resources to artificial intelligence, balancing and an aging population. As The University in the Helmholtz Association, KIT unites scientific from insight to application-driven research under one roof – and is thus in a unique position to drive this transformation. As a University of Excellence, KIT offers its more than 10,000 employees and 22,800 students outstanding opportunities to shape a sustainable and resilient future. KIT – Science for Impact. The Scientific Computing Center (SCC) is the Information Technology Center of KIT.

The junior research group “Robust and Efficient AI- at SCC conducts research on scalable AI methods for applications in the natural sciences. The team focuses particularly on the question of how machine learning can be made more robust and efficient to enable the use of methods in complex and safety-critical application areas.

Since many of these applications rely on extremely large datasets, high-performance computing (HPC) plays a central role in the group's research.

Curious about an exciting and versatile role in an agile team? Discover more about SCC as your professional place to be: https://www.scc.kit.edu/en/aboutus/working-at-scc.php PhD position Untangling multi-property NMR signals in drug screening with data-driven neural networks 75% part-time Scientific Computing Center (SCC) 2030-06-30 asap Part-time 43,200.00 to 46,400.00 EUR per year

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 own datasets from existing experiments within the CRC and from your 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-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

Job requirements: M.Sc. in computer science, physics, mathematics or equivalent discipline Very good programming and software development skills, preferably in Python Prior experience with deep learning model development and training, or nuclear magnetic methods

Science for Impact Engage with topics of societal relevance - in an excellent environment that challenges change. Family-friendliness The “KIT Family +- program assists you in reconciling work and family life by offering childcare services, holiday, a parent office space, and assistance with caring for relatives. Flexible working hours Take advantage of flexible hours schemes, remote work options, part time models, and a 30 day annual leave entitlement to achieve an optimal work balance. Stay Healthy Under the motto “Fit at KIT – Body, Mind and Soul,- we promote your well being through fitness classes, mental health programs, and regular preventive health examinations. Individualized Extra Benefits Enjoy a corporate pension (VBL), a €25 monthly contribution towards a JobTicket BW, plus a broad selection of cultural and recreational programs. Career Building and Developmental Opportunities We provide you with a structured onboarding program, a broad spectrum of education options, and personalised support, empowering your individual growth. .