LAPSE:2025.0363
Published Article
LAPSE:2025.0363
Design of Experiments Algorithm for Comprehensive Exploration and Rapid Optimization in Chemical Space
June 27, 2025
Abstract
Bayesian optimization is known to be able to search for the optimal conditions based on a small number of experiments. However, these experiments are insufficient to understand the experimental condition space. In contrast, we report the development of an algorithm that combines a low-confounding definitive screening design with Bayesian optimization, allowing for rapid optimization and ensuring sufficient experiments to understand the experimental condition space with a low confounding.
Bayesian optimization is known to be able to search for the optimal conditions based on a small number of experiments. However, these experiments are insufficient to understand the experimental condition space. In contrast, we report the development of an algorithm that combines a low-confounding definitive screening design with Bayesian optimization, allowing for rapid optimization and ensuring sufficient experiments to understand the experimental condition space with a low confounding.
Record ID
Keywords
Algorithms, Bayesian optimization, Definitive screening design, Optimization
Subject
Suggested Citation
Takeda K, Kondo M, Karuppasamy M, Salem MSH, Takizawa S. Design of Experiments Algorithm for Comprehensive Exploration and Rapid Optimization in Chemical Space. Systems and Control Transactions 4:1318-1323 (2025) https://doi.org/10.69997/sct.101968
Author Affiliations
Takeda K: Shizuoka University, Department of Applied Chemistry and Biochemical Engineering, Hamamatsu, Shizuoka, Japan
Kondo M: University of Shizuoka, Yada, Shizuoka, Japan
Karuppasamy M: SANKEN, Osaka University, Ibaraki, Osaka 5670047, Japan; Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamada-oka, Suita, Osaka 565-0871, Japan
Salem MSH: SANKEN, Osaka University, Ibaraki, Osaka 5670047, Japan; Suez Canal University, Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Ismailia 41522, Egypt
Takizawa S: SANKEN, Osaka University, Ibaraki, Osaka 5670047, Japan
Kondo M: University of Shizuoka, Yada, Shizuoka, Japan
Karuppasamy M: SANKEN, Osaka University, Ibaraki, Osaka 5670047, Japan; Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamada-oka, Suita, Osaka 565-0871, Japan
Salem MSH: SANKEN, Osaka University, Ibaraki, Osaka 5670047, Japan; Suez Canal University, Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Ismailia 41522, Egypt
Takizawa S: SANKEN, Osaka University, Ibaraki, Osaka 5670047, Japan
Journal Name
Systems and Control Transactions
Volume
4
First Page
1318
Last Page
1323
Year
2025
Publication Date
2025-07-01
Version Comments
Original Submission
Other Meta
PII: 1318-1323-1148-SCT-4-2025, Publication Type: Journal Article
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LAPSE:2025.0363
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https://doi.org/10.69997/sct.101968
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[v1] (Original Submission)
Jun 27, 2025
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Jun 27, 2025
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Links to Related Works
References Cited
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