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Title: Quantum isomer search

Journal Article · · PLoS ONE
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [3]
  1. Univ. of Georgia, Athens, GA (United States); Brown Univ., Providence, RI (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of Texas at Dallas, Richardson, TX (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
+ Show Author Affiliations

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.

Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
Grant/Contract Number:
89233218CNA000001
OSTI ID:
1630853
Report Number(s):
LA-UR-19-26724
Journal Information:
PLoS ONE, Vol. 15, Issue 1; ISSN 1932-6203
Publisher:
Public Library of ScienceCopyright Statement
Country of Publication:
United States
Language:
English

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97 MATHEMATICS AND COMPUTING
computer science
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isomers
alkanes
carbon
quibits
perturbation theory
quantum computing
constitutional isomers
simulated annealing