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Abstract:
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Recent technological advances may lead to the development of small scale quantum computers capable of solving problems that cannot be tackled with classical computers. A limited number of algorithms has been proposed and their relevance to real world problems is a subject of active investigation. In this paper, we propose a class of problems from the quantum realm that can be solved efficiently on quantum computers: model inference for nuclear magnetic resonance (NMR) spectroscopy, which is important for biological and medical research. Firstly, we use methods from classical machine learning to analyze a dataset of NMR spectra of small molecules. We perform a stochastic neighborhood embedding and identify clusters of spectra, and demonstrate that these clusters are correlated with the covalent structure of the molecules. Secondly, we propose a simple and efficient method, aided by a quantum simulator, to extract the NMR spectrum of any hypothetical molecule described by a parametric Heisenberg model. Thirdly, we propose an efficient variational Bayesian inference procedure for extracting Hamiltonian parameters of experimentally relevant NMR spectra.
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