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Quantum isomer search

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  • Jason P Terry
  • Prosper D Akrobotu
  • Christian F A Negre
  • Susan M Mniszewski

Abstract

Isomer search or molecule enumeration refers to the problem of finding all the isomers for a given molecule. Many classical search methods have been developed in order to tackle this problem. However, the availability of quantum computing architectures has given us the opportunity to address this problem with new (quantum) techniques. This paper describes a quantum isomer search procedure for determining all the structural isomers of alkanes. We first formulate the structural isomer search problem as a quadratic unconstrained binary optimization (QUBO) problem. The QUBO formulation is for general use on either annealing or gate-based quantum computers. We use the D-Wave quantum annealer to enumerate all structural isomers of all alkanes with fewer carbon atoms (n

Suggested Citation

  • Jason P Terry & Prosper D Akrobotu & Christian F A Negre & Susan M Mniszewski, 2020. "Quantum isomer search," PLOS ONE, Public Library of Science, vol. 15(1), pages 1-21, January.
    • Handle: RePEc:plo:pone00:0226787
    DOI: 10.1371/journal.pone.0226787
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