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optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective bayesian optimization and kinetic modeling

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CHEMICAL ENGINEERING SCIENCE 2025年 302卷

作者： Chai, Kejie Xia, Weida Shen, Runqiu Luo, Guihua Cheng, Yingying Su, Weike Su, An Zhejiang Univ Technol Collaborat Innovat Ctr Yangtze River Delta Reg Gre Key Lab Pharmaceut Engn Zhejiang Prov Key Lab Green Pharmaceut Technol Related Equipment Hangzhou 310014 Peoples R China Hangzhou Normal Univ Coll Mat Chem & Chem Engn Hangzhou 311121 Peoples R China Zhejiang Univ Technol Coll Chem Engn State Key Lab Breeding Base Green Chem Synth Techn Key Lab Green Chem Synth Technol Zhejiang Prov Hangzhou 310014 Peoples R China Zhejiang Univ Technol Coll Pharmaceut Sci Hangzhou 310014 Peoples R China Zhejiang Univ Technol Coll Chem Engn Hangzhou 310014 Peoples R China

Heterogeneous continuous flow hydrogenation is important in the chemical industry, yet the simultaneous optimization of yield and productivity has historically been complex. This study introduces a heterogeneous continuous flow hydrogenation system specifically designed for preparing 2-amino-3-methylbenzoic acid (AMA), employing FTIR inline analysis coupled with an artificial neural network model for monitoring. We explored two distinct reaction optimization strategies: multi-objective bayesian optimization (MOBO) and mechanism-based intrinsic kinetic modeling, executed in parallel to optimize reaction conditions. Remarkably, the MOBO approach achieved an optimal AMA yield (99%) and productivity (0.64 g/hour) within a limited number of iterations. In comparison, despite requiring extensive experimental data collection and equation fitting, the intrinsic kinetic modeling approach yielded a similar optimal result. Thus, while MOBO offers a more efficient route with fewer required experiments, kinetic modeling provides deeper insights into the optimization landscape but may be impacted by non-chemical kinetic phenomena and requires significant time and resources.

关键词： multi-objective bayesian optimization Kinetic modeling Continuous flow Heterogeneous hydrogenation optimization Inline analysis

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Optimal Design of Wet Etching Bath for 3D Flash Memories Using multi-objective bayesian optimization

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IEEE Transactions on Semiconductor Manufacturing 2025年

作者： Kouda, Miyuki Mori, Yumi Sugita, Tomohiko Ng, Youyang KIOXIA Corporation AI and System Research Center Frontier Technology R and D Institute Japan KIOXIA Corporation Advanced Memory Process Development Center Memory Division Japan

Recently, the complexity of semiconductor manufacturing processes has increased, resulting in a growing need for high-precision optimization of device structures. For example, in batch-type wet etching devices, the flow of chemical liquids in the process bath can vary depending on the device structure, which causes variations in the etching state of the wafer. This issue is addressed using a feedback mechanism that adjusts the device structure iteratively based on the results of an etching experiment, thereby achieving more uniform etching conditions. However, this approach requires a large number of trial experiments. In the fabrication process of 3D flash memory devices, the formation of word lines in the silicon substrate requires precise control of the silicon concentration in the etching solution. However, this concentration can fluctuate due to the dissolution of the SiN film during the etching process, which can cause various problems. Thus, this study proposes an innovative multi-objective bayesian optimization method that is informed by image and physical quantity data from fluid dynamics simulations to derive optimal wet etching bath design parameters. The proposed method was validated through simulation experiments, and the simulation results were used to identify the best possible wet etching bath designs. © 1988-2012 IEEE.

关键词： 3D Flash memory Computational fluid dynamics simulation Cosine similarity Device structures Feature extraction multi-objective bayesian optimization SiN recess process Wet Etching Bath

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multi-objective bayesian optimization of super hydrophobic coatings on asphalt concrete surfaces

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JOURNAL OF COMPUTATIONAL DESIGN AND ENGINEERING 2019年第4期6卷 693-704页

作者： Nahvi, Ali Sadoughi, Mohammad Kazem Arabzadeh, Ali Sassani, Alireza Hu, Chao Ceylan, Halil Kim, Sunghwan Iowa State Univ Civil Construct & Environm Engn 176 Town Engn Bldg Ames IA 50011 USA Iowa State Univ Mech Engn Black Engn Bldg Ames IA 50011 USA Iowa State Univ Mech Engn Elect & Comp Engn Courtesy 2026 Black Engn Bldg Ames IA 50011 USA Iowa State Univ Construct & Environm Engn FAA PEGASAS Partnership Enhance Gen Aviat Safety Ctr Excellence COE Gen Aviat 406 Town Engn Bldg Ames IA 50011 USA Iowa State Univ Program Sustainable Pavement Engn & Res PROSPER 406 Town Engn Bldg Ames IA 50011 USA Iowa State Univ Inst Transportat 24 Town Engn Bldg Ames IA 50011 USA

Conventional snow removal strategies add direct and indirect expenses to the economy through profit lost due to passenger delays costs, pavement durability issues, contaminating the water runoff, and so on. The use of superhydrophobic (super-water-repellent) coating methods is an alternative to conventional snow and ice removal practices for alleviating snow removal operations issues. As an integrated experimental and analytical study, this work focused on optimizing superhydrophobicity and skid resistance of hydrophobic coatings on asphalt concrete surfaces. A layer-by-layer (LBL) method was utilized for spray depositing polytetrafluoroethylene (PTFE) on an asphalt concrete at different spray times and variable dosages of PTFE. Water contact angle and coefficient of friction at the microtexture level were measured to evaluate superhydrophobicity and skid resistance of the coated asphalt concrete. The optimum dosage and spay time that maximized hydrophobicity and skid resistance of flexible pavement while minimizing cost were estimated using a multi-objective bayesian optimization (BO) method that replaced the more costly experimental procedure of pavement testing with a cheap-to-evaluate surrogate model constructed based on kriging. In this method, the surrogate model is iteratively updated with new experimental data measured at proper input settings. The result of proposed optimization method showed that the super water repellency and coefficient of friction were not uniformly increased for all the specimens by increasing spray time and dosage. In addition, use of the proposed multi-objective BO method resulted in hydrophobicity and skid resistance being maximally augmented by approximately 23% PTFE dosage at a spray time of 5.5 s. (C) 2018 Society for Computational Design and Engineering. Publishing Services by Elsevier.

关键词： Sustainable airfield pavement Superhydrophobic coating Polytetrafluoroethylene Surrogate modeling multi-objective bayesian optimization

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multi-objective bayesian optimization SUPPORTED BY GAUSSIAN PROCESS CLASSIFIERS AND CONDITIONAL PROBABILITIES

MULTI-OBJECTIVE BAYESIAN OPTIMIZATION SUPPORTED BY GAUSSIAN ...

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ASME International Design Engineering Technical Conferences / 42nd Annual Computers and Information in Engineering Conference (IDETC-CIE) / 48th Design Automation Conference (DAC)

作者： Valladares, Homero Tovar, Andres Purdue Univ Sch Mech Engn W Lafayette IN 47907 USA IUPUI Purdue Sch Engn & Technol Dept Mech & Energy Engn Indianapolis IN USA

ISBN: (纸本)9780791886236

In the last years, there has been an increasing effort to develop bayesian methodologies to solve multi-objective optimization problems. Most of these methods can be classified in two groups: infilling criterion-based methods and aggregation-based methods. The first group employs an index that quantifies the gain that a new design can produce in the current Pareto front while the last group uses a (possibly non-linear) aggregation function and a weighting vector to identify a Pareto design. Most infilling-based methods have been developed to solve two-objective optimization problems. Aggregation-based methods enable the solution of many-objective optimization problems but their performance depends on the set of weighting vectors, which are often selected randomly. This study proposes a novel multi-objective bayesian framework that exploits the rich probabilistic information that can be extracted from Gaussian process (GP) classifiers and the ability of conditional probabilities to capture design preferences. In the proposed framework, a GP classifier is trained to identify design zones that potentially contain Pareto designs. The training process involves the inference of a latent GP that encodes input-space interactions that describe a Pareto design. This latent GP enables the solution of many-objective optimization problems with any standard acquisition function and without the prescription of a weighting vector. Conditional probabilities are utilized to define design goals that promote a uniform expansion of the Pareto front. The proposed approach is demonstrated with two benchmark analytical problems and the design optimization of sandwich composite armors for blast mitigation, which involves expensive finite element simulations.

关键词： multi-objective bayesian optimization Gaussian process classification Gaussian process regression Sandwich composites Blast mitigation

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multi-objective bayesian optimization for Laminate-Inspired Mechanically Reinforced Piezoelectric Self-Powered Sensing Yarns

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ADVANCED SCIENCE 2024年第33期11卷 e2402440页

作者： Yang, Ziyue Park, Kundo Nam, Jisoo Cho, Jaewon Choi, Yong Jun Kim, Yong-Il Kim, Hyeonsoo Ryu, Seunghwa Kim, Miso Sungkyunkwan Univ SKKU Dept Adv Mat Sci & Engn Suwon 16419 South Korea Korea Adv Inst Sci & Technol KAIST Dept Mech Engn Daejeon 34141 South Korea Univ Calif Berkeley Dept Mech Engn Berkeley CA 94720 USA Korea Res Inst Stand & Sci Daejeon 34113 South Korea Sungkyunkwan Univ SKKU SKKU Inst Energy Sci & Technol SIEST Suwon 16419 South Korea

Piezoelectric fiber yarns produced by electrospinning offer a versatile platform for intelligent devices, demonstrating mechanical durability and the ability to convert mechanical strain into electric signals. While conventional methods involve twisting a single poly(vinylidene fluoride-co-trifluoroethylene)(P(VDF-TrFE)) fiber mat to create yarns, by limiting control over the mechanical properties, an approach inspired by composite laminate design principles is proposed for strengthening. By stacking multiple electrospun mats in various sequences and twisting them into yarns, the mechanical properties of P(VDF-TrFE) yarn structures are efficiently optimized. By leveraging a multi-objective bayesian optimization-based machine learning algorithm without imposing specific stacking restrictions, an optimal stacking sequence is determined that simultaneously enhances the ultimate tensile strength (UTS) and failure strain by considering the orientation angles of each aligned fiber mat as discrete design variables. The conditions on the Pareto front that achieve a balanced improvement in both the UTS and failure strain are identified. Additionally, applying corona poling induces extra dipole polarization in the yarn state, successfully fabricating mechanically robust and high-performance piezoelectric P(VDF-TrFE) yarns. Ultimately, the mechanically strengthened piezoelectric yarns demonstrate superior capabilities in self-powered sensing applications, particularly in challenging environments and sports scenarios, substantiating their potential for real-time signal detection.

关键词： electrospinning machine learning multi-objective bayesian optimization piezoelectric yarns self-powered sensing

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Empirical study of evolutionary computation-based multi-objective bayesian optimization for materials discovery

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SOFT COMPUTING 2023年第15-16期28卷 8807页

作者： Ohno, Hiroshi Toyota Cent Res & Dev Labs Inc 41-1 Yokomichi Nagakute Aichi 4801192 Japan

multi-objective bayesian optimization (MOBO) is broadly used for applications with high cost observations such as materials discovery. In BO, a derivative-free optimization algorithm is generally employed to maximize the acquisition function. In this study, we present a method for acquisition function maximization based on a (1 + 1)-evolutionary strategy in MOBO for materials discovery, which is a simple and easy-to-use approach with low computational complexity compared to conventional algorithms. In MOBO, weight vectors are used for scalarizing MO functions, typically employed to convert MO optimization into single-objective optimization. The weight vectors at each round of MOBO are generally obtained using either stochastic (random sampling) or deterministic methods based on searched results. To clarify the effect of both the scalarizing methods on MOBO, we examine the effectiveness of random sampling methods versus two deterministic methods: reference-vector-based and self-organizing map-based decomposition methods. Experimental results from four test functions and a hydrogen storage material database as a concrete application show the effectiveness of the proposed method and the random sampling method. These results implied that the proposed method was useful for real-world MOBO experiments in materials discovery.

关键词： multi-objective bayesian optimization Evolutionary strategies Random scalarizations Hydrogen storage materials Materials informatics

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CFD-based multi-objective bayesian optimization approach for compact and efficient hydrogen production in steam reforming reactor

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JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY 2024年 139卷 378-389页

作者： Han, Ja-Ryoung Kim, Yo-Han Korea Inst Geosci & Mineral Resources 124 Gawhak Ro Daejeon 34132 South Korea Korea Gas Corp KOGAS Res Inst 1248 Suin Ro Ansan 15328 Gyeonggi Do South Korea

This paper introduces a multi-objective bayesian optimization approach for concurrently optimizing the size and productivity of a steam methane reforming reactor. Seven design variables, resulting in a total of 3,929,310 possible combinations, were explored, leading to three Pareto optimal designs after 100 iterations. Parametric studies were conducted first, and the results of bayesian optimization were suggested with initial samples obtained via Latin Hypercube Sampling. The Pareto optimal designs revealed significant reduction in size and improvement in productivity. Furthermore, adjusting operating conditions, specifically the steam-to-carbon ratio, showed additional improvements of productivity. This study can contribute to efficiently proposing Pareto optimal designs with potential applications in hydrogen supply for compact and highly efficient systems.

关键词： multi-objective bayesian optimization Computational fluid dynamics Steam methane reformer Reactor design Hydrogen productivity

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High-Dimensional multi-objective bayesian optimization With Block Coordinate Updates: Case Studies in Intelligent Transportation System

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IEEE TRANSACTIONS ON INTELLIGENT TRANSPORTATION SYSTEMS 2024年第1期25卷 884-895页

作者： Wang, Hongyan Xu, Hua Zhang, Zeqiu Tsinghua Univ Dept Comp Sci & Technol State Key Lab Intelligent Technol & Syst Beijing 100084 Peoples R China Huawei Technol Beijing 100095 Peoples R China

Many transportation system problems can be formulated as high-dimensional expensive multi-objective problems. They are challenging for Gaussian process-based bayesian optimization methods to find the Pareto fronts due to the curse of dimensionality and the boundary issue in the acquisition function optimization. This paper presents a multi-objective bayesian optimization method with block coordinate updates, Block-MOBO, to solve high-dimensional expensive multi-objective problems. Block-MOBO first partitions the decision variable space into different blocks, each of which includes a low-dimensional multi-objective problem. At each iteration, one block is considered and the decision variables not in this block are approximated by context-vector generation embedded with the Pareto prior knowl-edge thus promoting convergence. To tackle the boundary issue, we present ?-greedy acquisition function in a bayesian and multi-objective fashion, which recommends candidates either from the exploitation-exploration trade-off perspective or with probability ? from the Pareto dominance relationship perspective. We verify the effectiveness of Block-MOBO by comparing it with other multi-objective bayesian methods on two real-world optimization problems in transportation system and three multi-objective synthetic test suites. The experimental results show that Block-MOBO can find more evenly distributed and non-dominated solutions in the whole search space with lower complexity compared with other state-of-the-art approaches. Our analyses illustrate that block coordinate updates and ?-greedy acquisition function contribute to computational complexity reduction and convergence-diversity trade-offs, respectively.

关键词： High-dimensional expensive multi-objective problems multi-objective bayesian optimization Gaussian process ?-dominance rank convergence-diversity trade-offs

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Feed formulation using multi-objective bayesian optimization

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COMPUTERS AND ELECTRONICS IN AGRICULTURE 2024年 224卷

作者： Uribe-Guerra, Gabriel D. Munera-Ramirez, Danny A. Arias-Londono, Julian D. Univ Antioquia Dept Syst Engn Intelligent Informat Syst Lab Calle 67 53-108 Medellin 050010 Colombia Univ Politecn Madrid Dept Signals Syst & Radiocommun ETSI Telecomunicac Ave Complutense 30 Madrid Spain

Animal diet design has been addressed mainly by optimizing analytical functions that describe digestible energy and essential nutrients, along with a set of restrictions regarding minimum nutritional content in the feed formulation. This approach results in limitations since theoretical models are not flexible enough to incorporate variables related to environmental or zootechnical conditions that affect production efficiency or to include multiple objectives regarding current challenges associated with the adaptability to new environmental contexts and the reduction of ecological footprint. Unlike analytical methods, heuristic approaches can deal with variables from multiple sources using surrogate data-driven models of the objectives functions but commonly require thousands of evaluations of the target function, which is unfeasible in the context of animal diet formulation. This work proposes the use of bayesian optimization as an alternative solution to address the animal diet design problem since it is intended to optimize costly-to-evaluate target functions and is able to deal with noisy sampling, which is helpful in handling the intrinsic variability in the nutrient content of raw materials. A multi-objective swine diet design problem is used to evaluate the suitability of bayesian optimization to optimize three target functions: digestible energy, lysine, and cost, and the solutions are compared with a fractional stochastic programming approach. The analytical formulation of the problem is not considered by the bayesian optimization approach, but target functions are modeled through surrogate bayesian models, where only input and output responses are used to drive the optimization process. Results show that a multi-objective bayesian optimization process is able to find better solutions than previously proposed methods, improving in 10.71%, 14.77%, and 3.79% the three objectives defined. Experiments using batches of query samples per iteration show that the o

关键词： multi-objective bayesian optimization Food production Precision agriculture Swine diet design

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Evolutionary multi-objective bayesian optimization Based on multisource Online Transfer Learning

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IEEE TRANSACTIONS ON EMERGING TOPICS IN COMPUTATIONAL INTELLIGENCE 2024年第1期8卷 488-502页

作者： Li, Huiting Jin, Yaochu Chai, Tianyou Northeastern Univ State Key Lab Synthet Automat Proc Ind Shenyang 110819 Peoples R China Bielefeld Univ Fac Technol D-33619 Bielefeld Germany Univ Surrey Dept Comp Sci Guildford GU2 7XH England

One main challenge in multi-objective bayesian optimization of expensive problems is that only a very limited number of fitness evaluations can be afforded. To address the above challenge, this article introduces multisource online transfer learning into an evolutionary multi-objective bayesian optimization algorithm, facilitating the use of knowledge transferred from multiple computationally cheap problems. According to the dominance relationships of the solutions in the cheap and expensive problems, the source selection and style transfer mapping in online transfer learning are adopted to augment the data for training the Gaussian processes for the expensive problems, in which an adaptive online multisource transfer learning method is proposed based on the relationship between the balance factor parameter and the transfer mapping method. Comparative studies on two sets of widely used multi-objective optimization benchmark problems, two sets of multi-task optimization problems, and one real-world expensive optimization problem confirm the effectiveness of the proposed algorithm.

关键词： multi-objective bayesian optimization expensive problems multisource online transfer learning Gaussian process

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