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A unified model integrating Granger causality-based causal discovery and fault diagnosis in chemical processes
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-11 DOI: 10.1016/j.compchemeng.2025.109028
Feiya Lv , Borui Yang , Shujian Yu , Shengwu Zou , Xiaolin Wang , Jinsong Zhao , Chenglin Wen
Reasoning about cause and effect in industrial processes is fundamental to fault diagnosis. However, traditional methods for causal discovery and fault diagnosis are typically developed separately, resulting in complex and fragmented approaches that lack transparency and interpretability. Since the explicit identification of root causes from causal graphs remains an open issue, we propose a unified diagnosis model for chemical processes that integrates causal discovery, fault detection, and root cause diagnosis within a single framework. Granger causality is learned from monitoring time-series data for online predictions. This causal embedding ensures that prediction deviations occur only in variables causally linked to the root cause, effectively mitigating the ’smearing effect’ caused by unrelated variables. The explicit causal graph provides interpretive insights into fault propagation and enhances the traceability of the diagnostic process by enabling the identification of fault evolution paths and root causes. Experimental results on synthetic data, a continuously stirred-tank reactor (CSTR) process, and a real-world continuous catalytic reforming (CCR) process demonstrate that our approach achieves high diagnostic accuracy and low false alarm rates, offering a practical, interpretable, and scalable solution for fault diagnosis in industrial chemical processes.
{"title":"A unified model integrating Granger causality-based causal discovery and fault diagnosis in chemical processes","authors":"Feiya Lv ,&nbsp;Borui Yang ,&nbsp;Shujian Yu ,&nbsp;Shengwu Zou ,&nbsp;Xiaolin Wang ,&nbsp;Jinsong Zhao ,&nbsp;Chenglin Wen","doi":"10.1016/j.compchemeng.2025.109028","DOIUrl":"10.1016/j.compchemeng.2025.109028","url":null,"abstract":"<div><div>Reasoning about cause and effect in industrial processes is fundamental to fault diagnosis. However, traditional methods for causal discovery and fault diagnosis are typically developed separately, resulting in complex and fragmented approaches that lack transparency and interpretability. Since the explicit identification of root causes from causal graphs remains an open issue, we propose a unified diagnosis model for chemical processes that integrates causal discovery, fault detection, and root cause diagnosis within a single framework. Granger causality is learned from monitoring time-series data for online predictions. This causal embedding ensures that prediction deviations occur only in variables causally linked to the root cause, effectively mitigating the ’smearing effect’ caused by unrelated variables. The explicit causal graph provides interpretive insights into fault propagation and enhances the traceability of the diagnostic process by enabling the identification of fault evolution paths and root causes. Experimental results on synthetic data, a continuously stirred-tank reactor (CSTR) process, and a real-world continuous catalytic reforming (CCR) process demonstrate that our approach achieves high diagnostic accuracy and low false alarm rates, offering a practical, interpretable, and scalable solution for fault diagnosis in industrial chemical processes.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"196 ","pages":"Article 109028"},"PeriodicalIF":3.9,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Integrating feature attribution and symbolic regression for automatic model structure identification and strategic sampling
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-11 DOI: 10.1016/j.compchemeng.2025.109036
Alexander W. Rogers , Amanda Lane , Cesar Mendoza , Simon Watson , Adam Kowalski , Philip Martin , Dongda Zhang
In today's competitive and dynamic global markets, rapidly designing processes for formulated products – complex blends such as cosmetics, detergents, or personal care goods – is both essential and challenging. Understanding how processing conditions and chemical composition interact to determine product key performance indicators (KPIs) often remains unclear. In this work, we introduce a novel model-based design of experiments (MbDoE) framework that combines artificial neural network feature attribution with symbolic regression (SR) to uncover interpretable physical relationships. By leveraging feature attribution to guide the search within SR's large combinatorial space, our method efficiently targets structural improvements in candidate models. Additionally, a strategic sampling approach determining the most informative time points to measure KPI determining attributes ensures that each experiment yields maximum information. Applied to a comprehensive in-silico case study, the framework successfully recovered the differential equations for the underlying mechanisms driving the rate of change in the KPIs during the formulated product manufacturing process and reduced the required number of experiments threefold, even with limited data availability. These results highlight the significant potential of artificial neural network guided SR-MbDoE to accelerate process flow diagram development, enhance understanding of complex formulated processes, and improve decision-making in the chemical industry.
{"title":"Integrating feature attribution and symbolic regression for automatic model structure identification and strategic sampling","authors":"Alexander W. Rogers ,&nbsp;Amanda Lane ,&nbsp;Cesar Mendoza ,&nbsp;Simon Watson ,&nbsp;Adam Kowalski ,&nbsp;Philip Martin ,&nbsp;Dongda Zhang","doi":"10.1016/j.compchemeng.2025.109036","DOIUrl":"10.1016/j.compchemeng.2025.109036","url":null,"abstract":"<div><div>In today's competitive and dynamic global markets, rapidly designing processes for formulated products – complex blends such as cosmetics, detergents, or personal care goods – is both essential and challenging. Understanding how processing conditions and chemical composition interact to determine product key performance indicators (KPIs) often remains unclear. In this work, we introduce a novel model-based design of experiments (MbDoE) framework that combines artificial neural network feature attribution with symbolic regression (SR) to uncover interpretable physical relationships. By leveraging feature attribution to guide the search within SR's large combinatorial space, our method efficiently targets structural improvements in candidate models. Additionally, a strategic sampling approach determining the most informative time points to measure KPI determining attributes ensures that each experiment yields maximum information. Applied to a comprehensive in-silico case study, the framework successfully recovered the differential equations for the underlying mechanisms driving the rate of change in the KPIs during the formulated product manufacturing process and reduced the required number of experiments threefold, even with limited data availability. These results highlight the significant potential of artificial neural network guided SR-MbDoE to accelerate process flow diagram development, enhance understanding of complex formulated processes, and improve decision-making in the chemical industry.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"197 ","pages":"Article 109036"},"PeriodicalIF":3.9,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Advancing algal biofuel production through data-driven insights: A comprehensive review of machine learning applications
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-10 DOI: 10.1016/j.compchemeng.2025.109049
Olakunle Ayodeji Omole , Chukwuma C. Ogbaga , Jude A. Okolie , Olugbenga Akande , Richard Kimera , Joseph Lepnaan Dayil
This paper examines machine learning (ML)'s contemporary applications in biofuel production, emphasizing microalgae-based bioenergy systems. The study aims to explore various aspects of ML integration in the biofuel production process, including microalgae detection, classification, growth phase optimization, and dataset quality and quantity considerations. The research methodology is in a detailed literature review of current ML models and their applications in biofuel production. It covers bioenergy systems, microalgae detection, growth phase optimization, dataset quality, ML applications in microalgal biorefineries, and the advantages and disadvantages of ML models over first-principle models. The analysis highlights the challenges and implications of utilizing smaller datasets in biofuel production models and investigates the impact of dataset quality and quantity on ML model performance. Despite sparse datasets, the findings offer insights into leveraging ML techniques for improved efficiency and sustainability in microalgae-based biofuel production systems.
{"title":"Advancing algal biofuel production through data-driven insights: A comprehensive review of machine learning applications","authors":"Olakunle Ayodeji Omole ,&nbsp;Chukwuma C. Ogbaga ,&nbsp;Jude A. Okolie ,&nbsp;Olugbenga Akande ,&nbsp;Richard Kimera ,&nbsp;Joseph Lepnaan Dayil","doi":"10.1016/j.compchemeng.2025.109049","DOIUrl":"10.1016/j.compchemeng.2025.109049","url":null,"abstract":"<div><div>This paper examines machine learning (ML)'s contemporary applications in biofuel production, emphasizing microalgae-based bioenergy systems. The study aims to explore various aspects of ML integration in the biofuel production process, including microalgae detection, classification, growth phase optimization, and dataset quality and quantity considerations. The research methodology is in a detailed literature review of current ML models and their applications in biofuel production. It covers bioenergy systems, microalgae detection, growth phase optimization, dataset quality, ML applications in microalgal biorefineries, and the advantages and disadvantages of ML models over first-principle models. The analysis highlights the challenges and implications of utilizing smaller datasets in biofuel production models and investigates the impact of dataset quality and quantity on ML model performance. Despite sparse datasets, the findings offer insights into leveraging ML techniques for improved efficiency and sustainability in microalgae-based biofuel production systems.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"196 ","pages":"Article 109049"},"PeriodicalIF":3.9,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Stackelberg-based deep reinforcement learning approach for dynamic cooperative advertising in a two-echelon supply chain
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-10 DOI: 10.1016/j.compchemeng.2025.109048
Qiang Zhou , Yefei Yang , Fangfang Ma
Dynamic market design through cooperative advertising programs is conducive to generating immediate sales as well as win-win or Pareto-efficient yields. However, in a decentralized supply chain, there is no known optimal advertising and ordering policy for different participants. Motivated by this, we integrate inventory control with the expectation-based reference price in a two-player supply chain where a manufacturer provides a cooperative advertising program for a retailer. After eliciting the problem as an infinite-horizon Stackelberg game, we propose a novel Leader-Follower Deep Deterministic Policy Gradient (LFDDPG) algorithm. Extensive experiments show that our algorithm significantly outperforms metaheuristics with regard to different configurations of demand distribution and costs. Similar results are observed using data from a real-life manufacturer. Furthermore, our algorithm is robust in hyperparameter spaces and exhibits superior convergence behavior. These findings provide valuable insights and pave the way for future research and practical implementations in supply chains with complex decision-making processes.
{"title":"A Stackelberg-based deep reinforcement learning approach for dynamic cooperative advertising in a two-echelon supply chain","authors":"Qiang Zhou ,&nbsp;Yefei Yang ,&nbsp;Fangfang Ma","doi":"10.1016/j.compchemeng.2025.109048","DOIUrl":"10.1016/j.compchemeng.2025.109048","url":null,"abstract":"<div><div>Dynamic market design through cooperative advertising programs is conducive to generating immediate sales as well as win-win or Pareto-efficient yields. However, in a decentralized supply chain, there is no known optimal advertising and ordering policy for different participants. Motivated by this, we integrate inventory control with the expectation-based reference price in a two-player supply chain where a manufacturer provides a cooperative advertising program for a retailer. After eliciting the problem as an infinite-horizon Stackelberg game, we propose a novel Leader-Follower Deep Deterministic Policy Gradient (LFDDPG) algorithm. Extensive experiments show that our algorithm significantly outperforms metaheuristics with regard to different configurations of demand distribution and costs. Similar results are observed using data from a real-life manufacturer. Furthermore, our algorithm is robust in hyperparameter spaces and exhibits superior convergence behavior. These findings provide valuable insights and pave the way for future research and practical implementations in supply chains with complex decision-making processes.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"196 ","pages":"Article 109048"},"PeriodicalIF":3.9,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143452981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pareto-optimized Dividing Wall Columns for Ideal Mixtures and Influences of Deviations in Process Variables
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-10 DOI: 10.1016/j.compchemeng.2025.109045
Lea Trescher , Lena-Marie Ränger , David Mogalle , Tobias Seidel , Michael Bortz , Thomas Grützner
Introductory studies on the relationship between design and robustness of optimized Dividing Wall Columns are presented. These columns are optimized multicriterially for different mixtures and numbers of stages. The internal distribution of stages depending on the total number is analyzed. Supporting Material analyzes the stage-dependent vapor demand of the binary sub-systems and shows that the relationships can change fundamentally, especially for low stages. The deviations in process variables considered are defined and screening results are presented. Supporting Material provides an analysis of the nominal and disturbed concentration profiles for deviating internal splits, and shows that at high numbers of stages, the formation of pinch zones leads to significantly higher purity losses. Finally, results for combined deviations are presented. For all result parts, patterns are worked out that depend only on the number of stages, specific mixture properties like characteristics of the Vmin diagram or the individual product.
{"title":"Pareto-optimized Dividing Wall Columns for Ideal Mixtures and Influences of Deviations in Process Variables","authors":"Lea Trescher ,&nbsp;Lena-Marie Ränger ,&nbsp;David Mogalle ,&nbsp;Tobias Seidel ,&nbsp;Michael Bortz ,&nbsp;Thomas Grützner","doi":"10.1016/j.compchemeng.2025.109045","DOIUrl":"10.1016/j.compchemeng.2025.109045","url":null,"abstract":"<div><div>Introductory studies on the relationship between design and robustness of optimized Dividing Wall Columns are presented. These columns are optimized multicriterially for different mixtures and numbers of stages. The internal distribution of stages depending on the total number is analyzed. Supporting Material analyzes the stage-dependent vapor demand of the binary sub-systems and shows that the relationships can change fundamentally, especially for low stages. The deviations in process variables considered are defined and screening results are presented. Supporting Material provides an analysis of the nominal and disturbed concentration profiles for deviating internal splits, and shows that at high numbers of stages, the formation of pinch zones leads to significantly higher purity losses. Finally, results for combined deviations are presented. For all result parts, patterns are worked out that depend only on the number of stages, specific mixture properties like characteristics of the <em>V<sub>min</sub></em> diagram or the individual product.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"196 ","pages":"Article 109045"},"PeriodicalIF":3.9,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Data-driven alarm parameter optimization 数据驱动的警报参数优化
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-08 DOI: 10.1016/j.compchemeng.2025.109041
Tayfun Eylen, P. Erhan Eren, Altan Koçyiğit
Most manufacturing sector businesses utilize advanced control mechanisms to sustain their ongoing operations. An alarm management system is one of these control mechanisms that works as a safety barrier, and it contains alarm messages indicating abnormal situations to operators. The causes of alarms mainly result in a harmful state of operations that should be eliminated as quickly as possible to minimize possible negative results. However, the size of the system, lack of people directing the system, and process-dependent peak conditions may lead operators to miss some critical alarms. Quality and quantity of products, job safety, and operational costs are some of the features negatively affected by these missing alarms. The proposed work aims to combine a well-established alarm management philosophy with advanced data analytics techniques to optimize decision variables in alarm management processes. This study introduces a novel data-driven optimization method that leverages the Tennessee Eastman Process as a benchmark to validate its effectiveness. The proposed method aims to ensure continuous alarm system health by contributing to the automation of the parameter optimization process in the life cycles of alarm management systems. Key contributions include the development of a method to associate disturbances with alarms, the creation of an alarm simulation platform, and the improvement of alarm parameters through a unique optimization approach. The results show that there is a trade-off between alarm reaction delay, which refers to the time between disturbances and the first relevant alarm and number of alarms and alarm on times. This trade-off can be evaluated in the desired direction by taking into account the priorities of the process.
{"title":"Data-driven alarm parameter optimization","authors":"Tayfun Eylen,&nbsp;P. Erhan Eren,&nbsp;Altan Koçyiğit","doi":"10.1016/j.compchemeng.2025.109041","DOIUrl":"10.1016/j.compchemeng.2025.109041","url":null,"abstract":"<div><div>Most manufacturing sector businesses utilize advanced control mechanisms to sustain their ongoing operations. An alarm management system is one of these control mechanisms that works as a safety barrier, and it contains alarm messages indicating abnormal situations to operators. The causes of alarms mainly result in a harmful state of operations that should be eliminated as quickly as possible to minimize possible negative results. However, the size of the system, lack of people directing the system, and process-dependent peak conditions may lead operators to miss some critical alarms. Quality and quantity of products, job safety, and operational costs are some of the features negatively affected by these missing alarms. The proposed work aims to combine a well-established alarm management philosophy with advanced data analytics techniques to optimize decision variables in alarm management processes. This study introduces a novel data-driven optimization method that leverages the Tennessee Eastman Process as a benchmark to validate its effectiveness. The proposed method aims to ensure continuous alarm system health by contributing to the automation of the parameter optimization process in the life cycles of alarm management systems. Key contributions include the development of a method to associate disturbances with alarms, the creation of an alarm simulation platform, and the improvement of alarm parameters through a unique optimization approach. The results show that there is a trade-off between alarm reaction delay, which refers to the time between disturbances and the first relevant alarm and number of alarms and alarm on times. This trade-off can be evaluated in the desired direction by taking into account the priorities of the process.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"196 ","pages":"Article 109041"},"PeriodicalIF":3.9,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Economic Nonlinear Model Predictive Control for cyclic gas pipeline operation
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-08 DOI: 10.1016/j.compchemeng.2025.109039
Lavinia Marina Paola Ghilardi , Sakshi Naik , Emanuele Martelli , Francesco Casella , Lorenz T. Biegler
This study presents an economic Nonlinear Model Predictive Control for optimizing gas pipeline operation. The operation of gas networks is governed by dynamic gas transport equations, compressor performance characteristics, and control valve modeling. Given the daily fluctuations in demand, these systems often do not operate under steady-state conditions. To address this, we propose a controller formulation designed for cyclic steady-state systems, incorporating stabilizing and terminal constraints to ensure asymptotic stability. The application of this approach to real-world, complex branched pipelines involves dealing with non-smoothness and switching conditions, which we tackle through smoothing and complementarity reformulations. The effectiveness of our method is demonstrated in a test network as well as the nationwide Italian gas network, showcasing its practicality for large-scale applications.
{"title":"Economic Nonlinear Model Predictive Control for cyclic gas pipeline operation","authors":"Lavinia Marina Paola Ghilardi ,&nbsp;Sakshi Naik ,&nbsp;Emanuele Martelli ,&nbsp;Francesco Casella ,&nbsp;Lorenz T. Biegler","doi":"10.1016/j.compchemeng.2025.109039","DOIUrl":"10.1016/j.compchemeng.2025.109039","url":null,"abstract":"<div><div>This study presents an economic Nonlinear Model Predictive Control for optimizing gas pipeline operation. The operation of gas networks is governed by dynamic gas transport equations, compressor performance characteristics, and control valve modeling. Given the daily fluctuations in demand, these systems often do not operate under steady-state conditions. To address this, we propose a controller formulation designed for cyclic steady-state systems, incorporating stabilizing and terminal constraints to ensure asymptotic stability. The application of this approach to real-world, complex branched pipelines involves dealing with non-smoothness and switching conditions, which we tackle through smoothing and complementarity reformulations. The effectiveness of our method is demonstrated in a test network as well as the nationwide Italian gas network, showcasing its practicality for large-scale applications.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"196 ","pages":"Article 109039"},"PeriodicalIF":3.9,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Inductive graph neural network framework for imputation of single-cell RNA sequencing data
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-06 DOI: 10.1016/j.compchemeng.2025.109031
Boneshwar V K , Deepesh Agarwal , Bala Natarajan , Babji Srinivasan
Single-cell RNA sequencing (scRNA-seq) has transformed biological research, enabling detailed analysis of disease pathways, cellular differentiation, and immune responses at a cellular level. However, the noisy and sparse nature of scRNA-seq datasets often impedes accurate downstream analyses. Cell clustering and gene imputation serve as foundational tasks in harnessing scRNA-seq data for complex biological insights. While various graph-based methods have been developed to enhance imputation and clustering accuracy, traditional transductive models require entire graphs during training, limiting computational efficiency on large biological networks. This study introduces a novel inductive framework that efficiently learns relationships among graph nodes by utilizing subgraphs rather than full neighbor sets for node embedding generation, significantly reducing computational demands while maintaining robust performance. The proposed model achieves up to 60% improvement in Silhouette score, 14.9% in Adjusted Rand Index, 48% in runtime, and 4.5% in L1 Median error over baseline models, validating the effectiveness of inductive graph learning. Evaluated on diverse scRNA-seq datasets—GSE75748 (progenitor cell types derived from human embryonic stem cells (hESCs)), GSE131928 (adult and pediatric IDH-wildtype glioblastomas (GBM)), and Goolam et al (blastomeres from early-stage Mus musculus (mouse) embryos collected at the 2-cell, 4-cell, 8-cell, 16-cell, and 32-cell stages of preimplantation development).—this framework demonstrates scalability and adaptability, offering a reliable approach for future applications in trajectory inference and gene pathway analysis.
{"title":"Inductive graph neural network framework for imputation of single-cell RNA sequencing data","authors":"Boneshwar V K ,&nbsp;Deepesh Agarwal ,&nbsp;Bala Natarajan ,&nbsp;Babji Srinivasan","doi":"10.1016/j.compchemeng.2025.109031","DOIUrl":"10.1016/j.compchemeng.2025.109031","url":null,"abstract":"<div><div>Single-cell RNA sequencing (scRNA-seq) has transformed biological research, enabling detailed analysis of disease pathways, cellular differentiation, and immune responses at a cellular level. However, the noisy and sparse nature of scRNA-seq datasets often impedes accurate downstream analyses. Cell clustering and gene imputation serve as foundational tasks in harnessing scRNA-seq data for complex biological insights. While various graph-based methods have been developed to enhance imputation and clustering accuracy, traditional transductive models require entire graphs during training, limiting computational efficiency on large biological networks. This study introduces a novel inductive framework that efficiently learns relationships among graph nodes by utilizing subgraphs rather than full neighbor sets for node embedding generation, significantly reducing computational demands while maintaining robust performance. The proposed model achieves up to 60% improvement in Silhouette score, 14.9% in Adjusted Rand Index, 48% in runtime, and 4.5% in L<span><math><msub><mrow></mrow><mrow><mn>1</mn></mrow></msub></math></span> Median error over baseline models, validating the effectiveness of inductive graph learning. Evaluated on diverse scRNA-seq datasets—GSE75748 (progenitor cell types derived from human embryonic stem cells (hESCs)), GSE131928 (adult and pediatric IDH-wildtype glioblastomas (GBM)), and Goolam et al (blastomeres from early-stage Mus musculus (mouse) embryos collected at the 2-cell, 4-cell, 8-cell, 16-cell, and 32-cell stages of preimplantation development).—this framework demonstrates scalability and adaptability, offering a reliable approach for future applications in trajectory inference and gene pathway analysis.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109031"},"PeriodicalIF":3.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Where to market flexibility? Integrating continuous intraday trading into multi-market participation of industrial multi-energy systems
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-06 DOI: 10.1016/j.compchemeng.2025.109026
Niklas Nolzen , Alissa Ganter , Nils Baumgärtner , Florian Joseph Baader , Ludger Leenders , André Bardow
The rising share of volatile renewable electricity generation increases the demand for flexibility. Flexibility can be offered by industrial multi-energy systems and marketed either on the continuous intraday, day-ahead, or balancing-power markets. Thus, industrial multi-energy systems face the question where to market their flexibility. We propose a two-step method to integrate trading on the continuous intraday market into a multi-market optimization for flexible industrial multi-energy systems. First, we estimate revenues from continuous trading in the intraday market, employing option-price theory. Second, a multi-stage stochastic optimization allocates the flexibility to the three markets. The case study of an industrial multi-energy system demonstrates that coordinated bidding in all three markets reduces costs the most. A sensitivity analysis reveals that the optimal split between the different markets strongly depends on the intraday market volatility. Overall, the proposed method provides a practical decision-support tool for multi-energy systems participating in short-term electricity and balancing-power markets.
{"title":"Where to market flexibility? Integrating continuous intraday trading into multi-market participation of industrial multi-energy systems","authors":"Niklas Nolzen ,&nbsp;Alissa Ganter ,&nbsp;Nils Baumgärtner ,&nbsp;Florian Joseph Baader ,&nbsp;Ludger Leenders ,&nbsp;André Bardow","doi":"10.1016/j.compchemeng.2025.109026","DOIUrl":"10.1016/j.compchemeng.2025.109026","url":null,"abstract":"<div><div>The rising share of volatile renewable electricity generation increases the demand for flexibility. Flexibility can be offered by industrial multi-energy systems and marketed either on the continuous intraday, day-ahead, or balancing-power markets. Thus, industrial multi-energy systems face the question where to market their flexibility. We propose a two-step method to integrate trading on the continuous intraday market into a multi-market optimization for flexible industrial multi-energy systems. First, we estimate revenues from continuous trading in the intraday market, employing option-price theory. Second, a multi-stage stochastic optimization allocates the flexibility to the three markets. The case study of an industrial multi-energy system demonstrates that coordinated bidding in all three markets reduces costs the most. A sensitivity analysis reveals that the optimal split between the different markets strongly depends on the intraday market volatility. Overall, the proposed method provides a practical decision-support tool for multi-energy systems participating in short-term electricity and balancing-power markets.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109026"},"PeriodicalIF":3.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Model-based policy optimization algorithms for feedback control of complex dynamic systems
IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-02-06 DOI: 10.1016/j.compchemeng.2025.109032
Lucky E. Yerimah, Christian Jorgensen, B. Wayne Bequette
Model-free Reinforcement learning (RL) has been successfully used in benchmark systems such as the Cart-Pole, Inverted-Pendulum, and Robotic arms. However, model-free RL algorithms have several limitations, including large data requirements and handling of state constraints. Model-based and hybrid RL algorithms offer opportunities to tackle these limitations. This research investigated the application of a model-based policy optimization algorithm (MBPO) for feedback control of the Van de Vusse reaction and the Quadruple tank system. MBPO-trained agents suffer from inaccuracies of the learned model and the computational burden of the online optimization neural network models and policy parameters. We propose a modified model-based policy optimization (MMBPO) algorithm that uses linear dynamic system models. This minimizes a learned model’s inaccuracies and eliminates the computational requirements of training the neural network models. Simulation results show that model-based policy optimization algorithms can track the setpoints of the dynamic systems studied.
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Computers & Chemical Engineering
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