Virtual Screening of Chemical Space based on Quantum Annealing
- URL: http://arxiv.org/abs/2307.05964v1
- Date: Wed, 12 Jul 2023 07:13:59 GMT
- Title: Virtual Screening of Chemical Space based on Quantum Annealing
- Authors: Takuro Tanaka, Masami Sako, Mahito Chiba, Chul Lee, Hyukgeun Cha, and
Masayuki Ohzeki
- Abstract summary: Quantum computer can generate sampling data faster than classical computers.
By screening the chemical space with feature importance, it was found that the chemical space can be reduced to less than 1 percent.
- Score: 6.620824133892021
- License: http://creativecommons.org/licenses/by-nc-nd/4.0/
- Abstract: For searching a new chemical material which satisfies the target
characteristic value, for example emission wavelength, many cut and trial of
experiments/calculations are required since the chemical space is
astronomically large (organic molecules generates >10^60 candidates).
Extracting feature importance is a method to reduce the chemical space, and
limiting the search space to those features leads to shorter development time.
Quantum computer can generate sampling data faster than classical computers,
and this property is utilized to extract feature importance. In this paper,
quantum annealer was used as a sampler to make data for extracting feature
importance of material properties. By screening the chemical space with feature
importance, it was found that the chemical space can be reduced to less than 1
percent. This result suggests that the acceleration of material research can be
achievable.
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