Konstantin Ivanov Intercontinental Magnetic Resonance Seminar

Konstantin Ivanov intercontinental magnetic resonance seminar series started on April 8, 2020. It organises seminars on a range of topics in magnetic resonance covering NMR, EPR, hyperpolarisation, colour centres and optical pumping, and ZULF NMR. The emphasis of the talks are on both methods and applications and a perspective on the future of the field. The speakers include a wide range of scientists ranging from PhD students to post-doctoral fellows, to senior scientists.

Upcoming Talks:

• February 13, 2026, Raghunathan Ramakrishnan, TIFR Hyderabad, India, "Learning NMR shielding with descriptors and kernel methods: QM9 to QM9-NMR",  Accurate prediction of NMR shielding constants is essential for molecular structure assignment but remains computationally expensive at high levels of quantum chemistry. Descriptor-based machine learning provides an efficient alternative for predicting NMR shielding tensors of small organic molecules. In our work, kernel ridge regression (KRR) models are trained on quantum-chemical reference data from the QM9 and QM9-NMR datasets. We discuss the choice of molecular and atomic descriptors, model training strategies, and achieved prediction accuracy, demonstrating that machine learning can reproduce quantum-chemical trends at a fraction of the computational cost. We also present a new web-based computational lab (on the MolDis platform) that enables the generation of 13C NMR spectra directly from SMILES strings using the trained ML models.

• February 20, 2026, Michael Ryan Hansen, Uiversity of Münster, Germany

• February 27, 2026, Andreas Meyer, MPINAT, Gottingen, Germany

• March 6, 2026, Sabine Hediger, CEA Grenoble, France

• March 20, 2026, Dorothea Wisser, University of Basel, Switzerland

• March 13, 2026, Nir Bar-Gill, Hebrew University, Jerusalem, Israel