由多目标贝叶斯优化加速的盐的连续流合成与主动学习的贝叶斯优化
John H Dunlap1,2, Jeffrey G Ethier1,2, Amelia A Putnam-Neeb1,3
1Materials and Manufacturing Directorate, Air Force Research Laboratory Wright-Patterson AFB OH 45433 USA luke.baldwin.1@us.af.mil.
Chemical science
|August 4, 2023
概括
我们使用贝叶斯优化 (EDBO+) 在连续流程中优化了丁二化合成,实现了高产量和生产率. 数据分析方法影响了模型预测,突出了准确的核磁共振 (NMR) 解释的重要性.
科学领域:
- 化学工程是化学工程的重要组成部分.
- 有机化学 有机化学
- 计算化学计算化学
背景情况:
- 连续流化学提供了对传统批处理过程的增强控制和可扩展性.
- 贝叶斯优化是多目标实验设计的强大工具.
- 准确的数据分析,特别是来自核磁共振 (NMR) 光谱,对于可靠的化学合成优化至关重要.
研究的目的:
- 实施一个人-在-循环贝叶斯优化平台 (EDBO+) 优化丁二合成.
- 在连续流条件下,同时优化反应产量和生产率 (时空产量).
- 调查不同数据分析方法对优化模型预测的影响.
主要方法:
- 使用贝叶斯优化平台 (EDBO+) 进行多目标实验设计.
- 采用连续流反应器进行合成,从而实现精确的参数控制.
- 应用nmrglue Python模块进行半自动化NMR数据分析,并与手动处理进行比较.
- 用使用两种分析方法的低场和高场NMR光谱仪的数据重新训练EDBO+模型.
主要成果:
- 成功生成了帕雷托前线,优化了反应产量和时空产量.
- 通过在竞选中期扩大反应温度范围来证明平台的多功能性.
- 展示了NMR数据分析技术对优化模型预测精度的影响.
- 扩展了连续流化学,通过聚4-乙烯二的四度化合成功能材料).
结论:
- EDBO+有效地优化了连续流中的多目标化学合成.
- 数据分析方法的选择显著影响贝叶斯优化模型的性能.
- 连续流化学与强大的数据分析相结合,为化学合成和材料开发提供了可扩展和自动化的路线.
相关概念视频
02:24Predicting Reaction Outcomes
8.5K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.5K
01:14Alkylation of β-Diester Enolates: Malonic Ester Synthesis
3.4K
Malonic ester synthesis is a method to obtain α substituted carboxylic acids from ꞵ-diesters such as diethyl malonate and alkyl halides.
3.4K
01:24Laminar Flow: Problem Solving
214
Laminar flow occurs when a fluid moves smoothly in parallel layers with minimal mixing and turbulence. In fluid mechanics, ensuring laminar flow within a pipe is essential for precise control of flow characteristics, especially in engineering applications. The key factor in determining whether flow remains laminar is the Reynolds number, a dimensionless quantity that depends on the fluid's velocity, density, viscosity, and the pipe's diameter. A Reynolds number of 2100 or lower...
214
01:22Multi-input and Multi-variable systems
129
Cruise control systems in cars are designed as multi-input systems to maintain a driver's desired speed while compensating for external disturbances such as changes in terrain. The block diagram for a cruise control system typically includes two main inputs: the desired speed set by the driver and any external disturbances, such as the incline of the road. By adjusting the engine throttle, the system maintains the vehicle's speed as close to the desired value as possible.
In the absence...
In the absence...
129
01:09Turbulent Flow: Problem Solving
159
Carbonation is a process used to dissolve carbon dioxide gas in a liquid, commonly used in the production of carbonated beverages. Achieving efficient carbonation requires careful control of temperature, pressure, and flow conditions. By adjusting these parameters, carbonation efficiency can be maximized, producing a higher concentration of CO2 in the liquid.
Temperature is a key factor in CO2 solubility. In this case, the CO2 gas and the liquid are cooled to 20°C. Lower temperatures...
Temperature is a key factor in CO2 solubility. In this case, the CO2 gas and the liquid are cooled to 20°C. Lower temperatures...
159
01:29Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving
81
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
81