Application of the digital annealer unit in optimizing chemical reaction conditions for enhanced production yields

Application of the digital annealer unit in optimizing chemical reaction conditions for enhanced production yields

Abstract Finding optimal reaction conditions is crucial for chemical synthesis in the pharmaceutical and chemical industries. However, due to the vast chemical space, conducting experiments for all the possible combinations is impractical. Thus, quantitative structure–activity relationship (QSAR) mo...

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Main Authors: Shih-Cheng Li, Pei-Hua Wang, Jheng-Wei Su, Wei-Yin Chiang, Tzu-Lan Yeh, Alex Zhavoronkov, Shih-Hsien Huang, Yen-Chu Lin, Chia-Ho Ou, Chih-Yu Chen
Format: Article
Language:English
Published: BMC 2025-07-01
Series:Journal of Cheminformatics
Subjects:
Chemical reaction
Optimal condition
Quantum optimization
Machine learning
Quadratic unconstrained binary optimization
QUBO
Online Access:https://doi.org/10.1186/s13321-025-01043-y
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https://doi.org/10.1186/s13321-025-01043-y

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