Quantum isomer search
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.
- Authors:
-
- Univ. of Georgia, Athens, GA (United States); Brown Univ., Providence, RI (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Texas at Dallas, Richardson, TX (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
- OSTI Identifier:
- 1630853
- Report Number(s):
- LA-UR-19-26724
Journal ID: ISSN 1932-6203
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- PLoS ONE
- Additional Journal Information:
- Journal Volume: 15; Journal Issue: 1; Journal ID: ISSN 1932-6203
- Publisher:
- Public Library of Science
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; computer science; mathematics; isomers; alkanes; carbon; quibits; perturbation theory; quantum computing; constitutional isomers; simulated annealing
Citation Formats
Terry, Jason Patrick, Akrobotu, Prosper D., Negre, Christian Francisco Andres, and Mniszewski, Susan M. Quantum isomer search. United States: N. p., 2020.
Web. doi:10.1371/journal.pone.0226787.
Terry, Jason Patrick, Akrobotu, Prosper D., Negre, Christian Francisco Andres, & Mniszewski, Susan M. Quantum isomer search. United States. https://doi.org/10.1371/journal.pone.0226787
Terry, Jason Patrick, Akrobotu, Prosper D., Negre, Christian Francisco Andres, and Mniszewski, Susan M. Wed .
"Quantum isomer search". United States. https://doi.org/10.1371/journal.pone.0226787. https://www.osti.gov/servlets/purl/1630853.
@article{osti_1630853,
title = {Quantum isomer search},
author = {Terry, Jason Patrick and Akrobotu, Prosper D. and Negre, Christian Francisco Andres and Mniszewski, Susan M.},
abstractNote = {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.},
doi = {10.1371/journal.pone.0226787},
journal = {PLoS ONE},
number = 1,
volume = 15,
place = {United States},
year = {2020},
month = {1}
}
Figures / Tables:

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