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Dr Ilya Kuprov DPhil, FRSC

Associate Professor of Chemical Physics

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Ilya Kuprov is an Associate Professor of Chemical Physics at the University of Southampton. His areas of expertise are magnetic processes, quantum theory, and machine learning.

How can you sleep at night when the Universe is expanding?

Ilya is a magnetic resonance spectroscopy and imaging specialist with a particular focus on large-scale computer simulation of magnetic processes in chemical and biological systems; this includes quantum optimal control, and a programme of research, recently funded by Leverhulme Trust, into the relevant machine learning methods.

Ilya’s research group ( are currently global leaders in large-scale simulations of magnetic resonance systems: they invented linear complexity scaling methods for time-domain spin dynamics. All previous simulation tools had exponential complexity scaling.

The applications work in Ilya’s group includes photosynthetic reaction systems, lanthanide contrast agents, and artificial intelligence methods. They recently reported the first fully quantum mechanical simulation of a protein-size spin system – something that was previously believed to be fundamentally impossible due to computational complexity of the task.

DPhil, Chemistry, University of Oxford, 2005

Past appointments:

2005-2010 Fellow by Examination, Magdalen College, Oxford

2007-2009 Lecturer in Chemistry, University of Durham

2009-2011 EPSRC Early Career Fellow, University of Oxford


Research interests

The focus of Dr Kuprov's research group is on theoretical and computational methods of quantum theory. Major recent results are:

1. The development and implementation of a pattern-matching processor for the automated processing of quantum decoherence theory equations. The resulting processor turned out to be superior to human intelligence in what was traditionally the domain of the latter - analytical derivations and transformations.

2. The discovery and implementation of polynomially scaling spin dynamics simulation algorithms, which eliminated decades-old bottlenecks and enabled quantum simulations of dynamics in large coupled spin systems. The resulting open-source software package ( runs full quantum mechanical simulations of systems with over 50 spins in minutes - something that was unthinkable just three years ago.

The recent highlights of collaborative research are:

1. The discovery of the first 'chemical compass' molecule, which changes its properties when rotated with respect to the Earth's magnetic field. This has major implications in our understanding of animal navigation, specifically the mechanisms of 'magnetic sense' exhibited by migratory birds.

2. The development of paramagnetic pH-responsive contrast agents for early-stage MRI (magnetic resonance imaging) cancer diagnostics. Because cancer tissue is frequently more acidic than healthy tissue, these molecules provide tumour-specific contrast in the resulting images. 

The current ongoing research includes:

1. The development of "direct" magnetic resonance molecular structure refinement tools, where atomic coordinates are optimized directly against the experimental spectra. This was made possible by the above mentioned efficient spin dynamics simulation algorithms.

2. The development of standardized markup languages for the description of spin systems and experiments. Inputs used by the existing spectrometers and simulation software are historically convoluted ad hoc schemes, and there is a consensus in the community that a central standard format is required.

3. Theoretical research into the structures and magnetic properties of lanthanide-based paramagnetic MRI (magnetic resonance imaging) contrast agents used in cancer diagnostics.

4. A systematic search for long-lived states in large spin systems for use as magnetization storage pools in magnetic resonance spectroscopy.

Research group

Magnetic Resonance

Research project(s)

Kuprov: Quantum dynamics simulation algorithms for magnetic systems

Kuprov: Optimal control of quantum systems

Kuprov: Neural network analysis of quantum processes

Kuprov: Quantum mechanical simulation of magnetic resonance imaging

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Dr Ilya Kuprov
Chemistry University of Southampton Highfield Southampton SO17 1BJ

Room Number : 30/3041

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