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The University of Southampton
Chemistry

Research project: Kuprov: Neural network analysis of quantum processes

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The Spin Dynamics group at the University of Southampton has recently created a family of neural networks that recovered molecular distance distributions from magnetic spectroscopy data (publication). The networks reliably returned distance data for proteins, nucleic acids, photosynthetic reaction centres, and other systems of current chemical and biological interest. The principal problem is that… this was not supposed to be possible: the mathematical transformations in question are ill-posed and numerically unstable. At the moment, it is unclear how those neural networks accomplish what is technically, without regularisation, an impossible mathematical operation.

The objective of this project is to find out. It make use of one of the biggest supercomputers in the UK to run neural network training against quantum mechanical simulations of spin dynamics in biological systems. The resulting networks are taken apart with the purpose of finding out how exactly they work. The conclusions will have significance across physical sciences – at the moment, the internal functioning of artificial neural networks is largely a mystery.

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