Quantum isomer search

PLoS One. 2020 Jan 15;15(1):e0226787. doi: 10.1371/journal.pone.0226787. eCollection 2020.

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 < 10) than Decane (C10H22). The number of isomer solutions increases with the number of carbon atoms. We find that the sampling time needed to identify all solutions scales linearly with the number of carbon atoms in the alkane. We probe the problem further by employing reverse annealing as well as a perturbed QUBO Hamiltonian and find that the combination of these two methods significantly reduces the number of samples required to find all isomers.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Carbon / chemistry
  • Isomerism*
  • Programming Languages
  • Quantum Theory*

Substances

  • Carbon

Grants and funding

SMM and CFAN were funded by Los Alamos National Laboratory (LANL) Information Science and Technology Institute (ISTI) and Laboratory Directed Research and Development (LDRD). JPT was funded by the Los Alamos National Laboratory Quantum Computing Summer School 2019. PDA was funded by the National Science Foundation (NSF) Mathematical Sciences Graduate Internship (MSGI) Program sponsored by the NSF Division of Mathematical Sciences. The funders had no role in the study design, data collection and analysis, decision to publish, or preparation of the manuscript.