Quantum approximate Bayesian computation for NMR model inference

TL;DR

This paper introduces a quantum computing approach for NMR model inference, combining classical machine learning, quantum simulation, and variational Bayesian methods to analyze and interpret NMR spectra of small molecules.

Contribution

It presents a novel quantum-assisted framework for NMR model inference, integrating classical and quantum techniques for spectrum analysis and Hamiltonian parameter estimation.

Findings

Classical clustering reveals covalent structure correlations in NMR spectra.

Quantum simulation efficiently generates spectra for hypothetical molecules.

Variational Bayesian inference accurately estimates Hamiltonian parameters.

Abstract

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. Analysis of many-body quantum system is particularly challenging for classical computers due to the exponential scaling of Hilbert space dimension with the number of particles. Hence, solving problems relevant to chemistry and condensed matter physics are expected to be the first successful applications of quantum computers. In this paper, we propose another 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. Our results are based on the cumulation of three interconnected studies. 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.