Quantum isomer search.
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 pr...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Public Library of Science (PLoS)
2020-01-01
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| Series: | PLoS ONE |
| Online Access: | https://doi.org/10.1371/journal.pone.0226787 |
| _version_ | 1819146951509147648 |
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| author | Jason P Terry Prosper D Akrobotu Christian F A Negre Susan M Mniszewski |
| author_facet | Jason P Terry Prosper D Akrobotu Christian F A Negre Susan M Mniszewski |
| author_sort | Jason P Terry |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T13:22:05Z |
| format | Article |
| id | doaj.art-ff64751908f645c99a0d97d09ffe9555 |
| institution | Directory Open Access Journal |
| issn | 1932-6203 |
| language | English |
| last_indexed | 2024-12-22T13:22:05Z |
| publishDate | 2020-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj.art-ff64751908f645c99a0d97d09ffe95552022-12-21T18:24:27ZengPublic Library of Science (PLoS)PLoS ONE1932-62032020-01-01151e022678710.1371/journal.pone.0226787Quantum isomer search.Jason P TerryProsper D AkrobotuChristian F A NegreSusan M MniszewskiIsomer 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.https://doi.org/10.1371/journal.pone.0226787 |
| spellingShingle | Jason P Terry Prosper D Akrobotu Christian F A Negre Susan M Mniszewski Quantum isomer search. PLoS ONE |
| title | Quantum isomer search. |
| title_full | Quantum isomer search. |
| title_fullStr | Quantum isomer search. |
| title_full_unstemmed | Quantum isomer search. |
| title_short | Quantum isomer search. |
| title_sort | quantum isomer search |
| url | https://doi.org/10.1371/journal.pone.0226787 |
| work_keys_str_mv | AT jasonpterry quantumisomersearch AT prosperdakrobotu quantumisomersearch AT christianfanegre quantumisomersearch AT susanmmniszewski quantumisomersearch |