Zurich University of Applied Sciences (ZHAW) is a strategic partner of Victoria University of Wellington (VUW). Dirk Wilhelm, Dean of the School of Engineering, will give a short overview of AI and robotics research activities at ZHAW. Furthermore, he will highlight how machine learning methods are employed to analyse Nuclear Magnetic Resonance (NMR) spectra. One-dimensional proton (1D 1H) NMR spectroscopy is a workhorse for small-molecule structure verification, purity assessment, and library curation in both academic and industrial laboratories. Yet the automated interpretation of single compound 1D 1H spectra remains challenging due to peak overlap, experimental artefacts, and strong coupling.

In the present talk, a machine-learning-based deconvolution model trained on large physics-informed synthetic datasets is presented. This method has been integrated into the TopSpin analysis software of the NMR vendor Bruker. The next step was to develop a Detection Transformer architecture (MolDETR) that operates at the spin-system level. Trained exclusively on quantum-mechanical spin-dynamics simulations, MolDETR maps an entire 1D 1H NMR spectrum to an unordered set of descriptors, including chemical shifts, scalar couplings, line-width proxies and proton counts. Furthermore, a supervised deep learning framework is presented, which is an effective component of an automated pipeline that combines spectral and molecular structure data. This framework is used to quantify binding-induced signal changes in protein spectra with minimal user intervention. These algorithms, developed with industrial partners, aim to accelerate workflows and make NMR spectral analysis accessible in applied research.

Biography:
Dirk Wilhelm has more than 10 years of industrial experience and more than 20 years of academic experience in a variety of operational, managerial, and academic positions. He graduated in Physics from University of Göttingen (Germany) and received his PhD in Mechanical Engineering from ETH Zurich (Switzerland). During his industrial career he has developed several innovative products for chemical and biomedical analysis, such as room temperature Nuclear Magnetic Resonance (NMR) probes, Cryo NMR probes, Magic Angle Spinning NMR probes.

In academia, he has continued his applied research with industrial partners and has been involved in teaching bachelor, master and doctoral students at ZHAW and the University of Zurich (UZH). He initiated and directed a collaborative PhD programme in Data Science between UZH and ZHAW involving more than 30 PhD students, as well as a PhD programme in Biomedical Science and Health Engineering between ETH Zurich and ZHAW.

He is member of the ZHAW university board and dean of the ZHAW School of Engineering, which has 2300 Students and 500 graduates per year. His focus is on practice-orientated, high-quality engineering education for Swiss industry and economy. As ZHAW's Vice Rector for International Affairs, he is also committed to the internationalisation of education and research. Through his work on the Swiss Academy of Sciences' STEM Commission, he promotes young talent, and he is a full member of the Swiss Academy of Engineering Sciences (SATW).