Virtual Screening of Chemical Space Based on Quantum Annealing

Takuro Tanaka, Masami Sako, Mahito Chiba, Chul Lee, Hyukgeun Cha, Masayuki Ohzeki

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


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 >1060 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.

Original languageEnglish
Article number023001
JournalJournal of the Physical Society of Japan
Issue number2
Publication statusPublished - 2023 Feb 15


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