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Solving bilevel problems under uncertainty with embedded neural networks: Incorporating scenario sets as inputs 用嵌入式神经网络解决不确定性下的双层问题:将场景集作为输入
IF 4.1 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-08-13 DOI: 10.1016/j.dche.2025.100253
Isabela Fons Moreno-Palancas, Rubén Ruiz Femenia, Raquel Salcedo Díaz, José A. Caballero
Bilevel optimization is a sub-field of optimization widely valued both in academia and business due to its suitability to identify the best solutions for hierarchical decision-making processes. The predominant approach to solving bilevel problems involves reformulating them as single-level equivalents that can be solved with commercial solvers. However, traditional reformulation techniques are often constrained by the complexity of the lower-level problem, particularly when the number of variables or constraints is large, or uncertain parameters are present.
Given the intrinsic presence of uncertainty in most real-world applications of bilevel optimization, this work proposes a metamodeling approach that approximates the lower level using a neural network. Although this strategy has been satisfactorily applied to deterministic bilevel models, we extend its use to stochastic bilevel problems by training a neural network that learns over a set of realizations of the uncertain parameters. Our methodology is tested on the short-term scheduling of a batch chemical process, a context where classical reformulation approaches become unmanageable due to the presence of differential equations. The results indicate that our approach successfully achieves a single-level reformulation that is computationally tractable and can be solved efficiently even in complex bilevel settings, provided that the lower-level remains manageable and the main complexity arises from its integration into the upper level.
双层优化是优化的一个分支领域,由于其适合于确定分层决策过程的最佳解决方案,因此在学术界和商界都受到广泛的重视。解决两层问题的主要方法是将它们重新表述为可以用商业求解器解决的单层等价问题。然而,传统的重新表述技术往往受到较低层次问题的复杂性的限制,特别是当变量或约束的数量很大或存在不确定参数时。考虑到在大多数现实世界的双层优化应用中存在固有的不确定性,本研究提出了一种元建模方法,该方法使用神经网络近似于较低层次。虽然该策略已令人满意地应用于确定性双层模型,但我们通过训练一个神经网络来学习一组不确定参数的实现,将其应用于随机双层问题。我们的方法在批量化学过程的短期调度上进行了测试,在这种情况下,由于微分方程的存在,经典的重新制定方法变得难以管理。结果表明,我们的方法成功地实现了单级重构,这种重构在计算上是可处理的,即使在复杂的双层设置中也可以有效地解决,前提是较低的层次仍然是可管理的,并且主要的复杂性来自于它与上层的集成。
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引用次数: 0
Temporal PFD-guided graph convolutional networks: a novel approach to process modeling 时间pfd引导图卷积网络:过程建模的新方法
IF 4.1 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-08-04 DOI: 10.1016/j.dche.2025.100260
Hiroki Horiuchi, Yoshiyuki Yamashita
The present study proposes a novel methodology to construct a regression model of process systems, namely, temporal PFD-guided graph convolutional networks (GCN). The approach integrates domain knowledge derived from process flow diagrams (PFDs) and controller configurations into a GCN framework, enabling enhanced state estimation in chemical processes. We introduce a process topology with temporal propagation derived from PFDs to construct robust graph structures for GCNs. The proposed method integrates causal relationships among process variables and their time-series dependencies, enhancing prediction accuracy and adaptability. A case study of a concentration estimation on the Tennessee Eastman Process (TEP) demonstrates the effectiveness of the PFD-guided GCN. The results indicate significant improvements in prediction accuracy compared to 1D-CNN, especially under abnormal operating conditions and when limited training data is available. This approach provides a practical and generalizable solution for process state estimation and soft sensor applications in dynamic and data-sparse industrial environments.
本研究提出了一种新的方法来构建过程系统的回归模型,即时间pfd引导图卷积网络(GCN)。该方法将来自过程流程图(pfd)和控制器配置的领域知识集成到GCN框架中,从而增强了化学过程的状态估计。我们引入了一种由pfd衍生而来的具有时间传播的过程拓扑结构来构建GCNs的鲁棒图结构。该方法集成了过程变量之间的因果关系及其时间序列依赖关系,提高了预测精度和适应性。对田纳西伊士曼过程(TEP)的浓度估计进行了实例研究,证明了pfd引导的GCN的有效性。结果表明,与1D-CNN相比,预测精度有了显著提高,特别是在异常操作条件下和可用的训练数据有限的情况下。该方法为动态和数据稀疏工业环境下的过程状态估计和软测量应用提供了一种实用的、可推广的解决方案。
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引用次数: 0
Implementation of mixed reality for data visualization in liquid soap filling processes 液体肥皂灌装过程中数据可视化的混合现实实现
IF 4.1 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-07-31 DOI: 10.1016/j.dche.2025.100254
Andrés Felipe Hurtado, Carlos Mario Paredes, Kelly Daniella Marín Montealegre, Juan Pablo González Molina, Juan Pablo Álzate Saiz
Visualizing data in industrial processes represents a critical component of Industry 4.0, offering opportunities for better decision-making, real-time monitoring, and process optimization. This article presents an architecture design that enables data capture from control technologies and integrates into a Mixed Reality (MR) system for data visualization in the context of liquid soap filling processes. The system integrates real-time process data from a programmable logic controller (PLC) into MR technology, thereby creating an immersive platform that serves to enhance understanding and interaction with operational metrics. This was structured into five distinct phases. Initially, an analysis of the filling line was performed to determine the data sources and user requirements. Subsequently, immersive technologies that would facilitate hands-free interaction, spatial mapping, and integration of digital data with the physical environment were evaluated. The third phase entailed the implementation of the PLC-MR data integration via a custom API. The fourth phase involved iterative refinements, informed by hands-on feedback from prototype trials. Finally, a usability evaluation was conducted to ensure the effectiveness and user-friendliness of the developed solution. A validation with seventeen operators of the industrial filling system confirmed that the system provides a clear and intuitive view of the filling process. When the interaction time of the proposed platform was evaluated, it was found that it was improved compared to the traditional method of visualization through the HMI. This position the interface as a viable reference for future industrial MR applications. The results of this study underscore the potential of MR as a transformative tool for industrial data visualization.
工业过程中的可视化数据是工业4.0的关键组成部分,为更好的决策、实时监控和流程优化提供了机会。本文提出了一种架构设计,可以从控制技术中捕获数据,并将其集成到混合现实(MR)系统中,以便在液体肥皂填充过程中实现数据可视化。该系统将来自可编程逻辑控制器(PLC)的实时过程数据集成到MR技术中,从而创建了一个沉浸式平台,用于增强对操作指标的理解和交互。这分为五个不同的阶段。最初,对灌装线进行了分析,以确定数据源和用户需求。随后,对沉浸式技术进行了评估,这些技术将促进免提交互、空间映射以及数字数据与物理环境的整合。第三阶段需要通过自定义API实现PLC-MR数据集成。第四阶段涉及迭代改进,由原型试验的实际反馈告知。最后,进行了可用性评估,以确保开发的解决方案的有效性和用户友好性。对17位工业灌装系统操作人员的验证证实,该系统提供了一个清晰直观的灌装过程视图。通过对该平台的交互时间进行评估,发现与传统的HMI可视化方法相比,该平台的交互时间得到了改善。这使得该接口成为未来工业MR应用的可行参考。这项研究的结果强调了MR作为工业数据可视化变革性工具的潜力。
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引用次数: 0
Next-generation thermal spray coatings for military use: Innovations, challenges, and applications (bibliometric review 2015–2025) 下一代军用热喷涂涂料:创新、挑战和应用(文献计量回顾2015-2025)
IF 4.1 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-07-29 DOI: 10.1016/j.dche.2025.100259
Agus Nugroho , Sarbani Daud , Prabowo Puranto , Rizalman Mamat , Zhang Bo , Mohd Fairusham Ghazali
This study presents a comprehensive bibliometric and thematic analysis of 743 research articles published between 2015 and 2025 on thermal spray coatings for military applications. Advanced bibliometric tools visualized co-authorship networks, keyword evolution, and citation clusters, mapping research trajectories and material-process innovations. The review highlights significant advancements aimed at improving wear resistance, corrosion protection, and thermal stability under extreme conditions. Research on nanostructured and multifunctional coatings has increased by over 45 % in the past five years, addressing needs for electromagnetic shielding, stealth, and biological functions. Publication trends closely correlate with global defense modernization and geopolitical tensions, emphasizing the strategic importance of these materials. While plasma spraying and high-velocity oxygen fuel (HVOF) dominate, emerging eco-friendly spray techniques and AI-assisted designs constitute fewer than 10 % of studies, indicating future research opportunities. Key gaps include real-time in-situ diagnostics and sustainability-focused coatings. This work provides strategic, actionable insights for defense-oriented surface engineering, facilitating the lab-to-field transition and guiding researchers, engineers, and strategists in advancing next-generation military-grade thermal spray coatings.
本研究对2015年至2025年间发表的743篇关于军事应用热喷涂涂料的研究论文进行了全面的文献计量和专题分析。先进的文献计量工具可视化合著者网络、关键词演变和引文集群、绘制研究轨迹和材料过程创新。该综述强调了在提高极端条件下的耐磨性、防腐蚀和热稳定性方面取得的重大进展。在过去的五年中,纳米结构和多功能涂层的研究增长了45%以上,解决了电磁屏蔽、隐身和生物功能的需求。出版趋势与全球国防现代化和地缘政治紧张局势密切相关,强调了这些材料的战略重要性。虽然等离子喷涂和高速氧燃料(HVOF)占据主导地位,但新兴的环保喷涂技术和人工智能辅助设计只占研究的不到10%,这表明未来的研究机会很大。主要差距包括实时现场诊断和以可持续发展为重点的涂层。这项工作为面向国防的表面工程提供了战略性的、可操作的见解,促进了实验室到战场的过渡,并指导研究人员、工程师和战略家推进下一代军用级热喷涂涂层。
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引用次数: 0
Neighborhood preservation-based trajectory clustering for analyzing temporal behavior of dynamic systems 基于邻域保存的轨迹聚类分析动态系统的时间行为
IF 4.1 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-07-28 DOI: 10.1016/j.dche.2025.100251
Bálint Levente Tarcsay, János Abonyi, Sándor Németh
This work presents clustering algorithms for identifying movement patterns in trajectories, with a focus on applications in chemical engineering. The exponential growth of dynamic system data necessitates algorithms that account for both local and global trajectory trends. Existing methods often overlook these aspects. We propose two DBSCAN-based variants that cluster trajectories from dynamic systems using agglomeration criteria reflecting the temporal evolution of object neighborhoods in phase space. The first algorithm groups objects with similar movement patterns over a defined observation period, while the second clusters objects with consistent neighborhood similarity over extended periods. These approaches enable the identification of localized neighborhood preservation and trajectory similarity, alongside global trends. We demonstrate the method by clustering particle trajectories generated via computational fluid dynamics, revealing characteristic flow regions within a tank equipped with static mixers. This highlights the methods’ utility for analyzing and optimizing dynamic processes in chemical engineering.
这项工作提出了用于识别轨迹中运动模式的聚类算法,重点是在化学工程中的应用。动态系统数据的指数增长需要考虑局部和全局轨迹趋势的算法。现有的方法往往忽略了这些方面。我们提出了两种基于dbscan的变体,这些变体使用反映相空间中对象邻域时间演化的聚集标准来聚类动态系统的轨迹。第一种算法在一个确定的观察期内对具有相似运动模式的对象进行分组,而第二种算法在较长时间内对具有一致邻居相似性的对象进行分组。这些方法能够识别局部邻域保存和轨迹相似性,以及全球趋势。我们通过聚类通过计算流体动力学生成的粒子轨迹来展示该方法,揭示了配备静态混合器的水箱内的特征流动区域。这突出了该方法在化工动态过程分析和优化中的实用性。
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引用次数: 0
Hybrid neural networks for improved chemical process modeling: Bridging data-driven insights with physical consistency 用于改进化学过程建模的混合神经网络:桥接数据驱动的见解与物理一致性
IF 4.1 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-07-25 DOI: 10.1016/j.dche.2025.100256
Jana Mousa, Stéphane Negny, Rachid Ouaret
The increasing reliance on neural networks (NN) in chemical process modeling highlights their capability for accurate predictions, yet their standalone application often struggles to adhere to fundamental physical laws such as equilibrium constraints and mass balance. Addressing this limitation, hybrid methods that integrate data-driven insights with physical consistency have gained prominence. This study systematically explores the integration of NNs with nonlinear data reconciliation (NDR) across multiple testing dimensions, including a Gibbs reactor, data robustness evaluations, and reactor-distillation system integration. Hybrid methodologies such as NN + NDR, NN + KKT (Karush-Kuhn-Tucker), and KKT + PINN (Physics-Informed Neural Networks with KKT conditions) are comparatively assessed. The proposed NN + NDR framework demonstrates superior performance in minimizing errors and enforcing physical laws, with minimal computational overhead. This work emphasizes the scalability, robustness, and transformative potential of modular hybrid strategies in advancing reliable, physically consistent chemical process modeling.
化学过程建模越来越依赖神经网络(NN),这凸显了它们准确预测的能力,但它们的独立应用往往难以遵守基本的物理定律,如平衡约束和质量平衡。为了解决这一限制,将数据驱动的见解与物理一致性相结合的混合方法得到了突出的应用。本研究系统地探索了神经网络与非线性数据协调(NDR)在多个测试维度上的集成,包括吉布斯反应器、数据鲁棒性评估和反应器-蒸馏系统集成。对NN + NDR、NN + KKT (Karush-Kuhn-Tucker)和KKT + PINN(具有KKT条件的物理信息神经网络)等混合方法进行了比较评估。提出的NN + NDR框架在最小化错误和执行物理定律方面表现出优异的性能,并且计算开销最小。这项工作强调了模块化混合策略在推进可靠、物理一致的化学过程建模方面的可扩展性、健壮性和变革潜力。
{"title":"Hybrid neural networks for improved chemical process modeling: Bridging data-driven insights with physical consistency","authors":"Jana Mousa,&nbsp;Stéphane Negny,&nbsp;Rachid Ouaret","doi":"10.1016/j.dche.2025.100256","DOIUrl":"10.1016/j.dche.2025.100256","url":null,"abstract":"<div><div>The increasing reliance on neural networks (NN) in chemical process modeling highlights their capability for accurate predictions, yet their standalone application often struggles to adhere to fundamental physical laws such as equilibrium constraints and mass balance. Addressing this limitation, hybrid methods that integrate data-driven insights with physical consistency have gained prominence. This study systematically explores the integration of NNs with nonlinear data reconciliation (NDR) across multiple testing dimensions, including a Gibbs reactor, data robustness evaluations, and reactor-distillation system integration. Hybrid methodologies such as NN + NDR, NN + KKT (Karush-Kuhn-Tucker), and KKT + PINN (Physics-Informed Neural Networks with KKT conditions) are comparatively assessed. The proposed NN + NDR framework demonstrates superior performance in minimizing errors and enforcing physical laws, with minimal computational overhead. This work emphasizes the scalability, robustness, and transformative potential of modular hybrid strategies in advancing reliable, physically consistent chemical process modeling.</div></div>","PeriodicalId":72815,"journal":{"name":"Digital Chemical Engineering","volume":"16 ","pages":"Article 100256"},"PeriodicalIF":4.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144721106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An overview of chemical process operation-optimization under complex operating conditions 复杂操作条件下化工过程操作优化综述
IF 3 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-07-23 DOI: 10.1016/j.dche.2025.100249
Yuanyuan Zou, Xu Ma, Yaru Yang, Shaoyuan Li
With the increasing complexity of production requirements and the constant change of operating conditions, the optimization of process control systems (PCSs) has become an important issue in chemical industry production. Motivated by this urgent need, an overview of advanced real-time optimization, model predictive control, and data-driven operation-optimization approaches is presented. In particular, our discussions highlight approaches that focus on typical problems such as dynamic and steady-state economic performance improvement, robust constraint satisfaction, stable and offset-free operation, and multi-mode operation, which should be addressed foremostly under complex operating conditions. The aim of this paper is to provide a better understanding of the methods and their parameter-tuning routines, which can be a reference for the readers to align the suitable techniques with the PCSs, according to the practical operation-optimization requirements in chemical processes.
随着生产需求的日益复杂和操作条件的不断变化,过程控制系统的优化已成为化工生产中的一个重要问题。在这种迫切需求的推动下,本文概述了先进的实时优化、模型预测控制和数据驱动的操作优化方法。特别是,我们的讨论突出了关注动态和稳态经济性能改善、鲁棒约束满足、稳定和无补偿运行以及多模式运行等典型问题的方法,这些问题应在复杂的运行条件下优先解决。本文的目的是为了更好地理解这些方法及其参数调整程序,为读者根据化工过程的实际操作优化要求,将合适的技术与PCSs结合起来提供参考。
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引用次数: 0
Decarbonizing the chemical industry through digital technologies 通过数字技术使化学工业脱碳
IF 3 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-06-18 DOI: 10.1016/j.dche.2025.100250
Kathleen B. Aviso
There are several challenges to decarbonizing the chemical industry as it utilizes significant amounts of fossil fuels as feedstock and as source of energy. As a result, the industry contributes about 5 % to global CO2 emissions. Various strategies and technologies which include the use of alternative feedstock, electrification, and negative emissions technologies are available to aid in the industry’s decarbonization. These strategies can be implemented at different stages of the chemical production life cycle. The adoption of digital technologies has reported improvements in the economic, environmental, and societal performance of manufacturing industries. This review intends to investigate how available digital technologies can be utilized to accelerate the decarbonization of the chemical industry.
由于化学工业使用大量的化石燃料作为原料和能源,因此在脱碳方面存在一些挑战。因此,该行业占全球二氧化碳排放量的5%左右。包括使用替代原料、电气化和负排放技术在内的各种战略和技术可用于帮助该行业脱碳。这些策略可以在化学品生产生命周期的不同阶段实施。据报道,数字技术的采用改善了制造业的经济、环境和社会绩效。本综述旨在探讨如何利用现有的数字技术来加速化学工业的脱碳。
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引用次数: 0
A circular exploration of cryoprotective agents for stem cells using computer-aided molecular design approaches 利用计算机辅助分子设计方法对干细胞冷冻保护剂进行循环探索
IF 3 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-06-11 DOI: 10.1016/j.dche.2025.100248
Rei Tamaki , Yusuke Hayashi , Yuki Uno , Masahiro Kino-oka , Hirokazu Sugiyama
This work presents a circular exploration of cryoprotective agents (CPAs) for stem cells using computer-aided molecular design approaches that can comprehensively consider compounds. An exploration cycle was developed that consists of the following five steps: setting conditions, computational evaluation, experimental evaluation, verification experiments, and discussions with experts in biotechnology. It aims to discover promising CPA candidate compounds by incorporating domain knowledge through discussions with the experts. The developed cycle can be applied to fields where the required physical properties have not been clearly known. As a result, 1-methylimidazole and pyridazine were selected as promising CPA candidate compounds, which were both heterocyclic amines. Hence, heterocyclic amines could be a stepping-stone toward the future development of CPAs for stem cells. By repeatedly using the exploration cycle, CPA candidate compounds with better cryoprotective effects could be discovered.
这项工作提出了一个循环探索冷冻保护剂(cpa)干细胞使用计算机辅助分子设计方法,可以全面考虑化合物。开发了一个探索周期,包括以下五个步骤:设置条件,计算评估,实验评估,验证实验和与生物技术专家讨论。它的目的是发现有前途的CPA候选化合物,通过与专家讨论结合领域知识。开发的循环可以应用于所需的物理性质尚未清楚知道的领域。结果表明,1-甲基咪唑和吡嗪均为杂环胺类化合物,有望成为CPA的候选化合物。因此,杂环胺可能是未来干细胞cpa发展的踏脚石。通过重复的探索周期,可以发现具有较好冷冻保护作用的CPA候选化合物。
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引用次数: 0
Machine learning for asphaltene polarizability: Evaluating molecular descriptors 沥青质极化的机器学习:评估分子描述符
IF 3 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-06-01 DOI: 10.1016/j.dche.2025.100244
Arun K. Sharma, Owen McMillan, Selsela Arsala, Supreet Gandhok, Rylend Young
Asphaltenes are complex polycyclic organic molecules in crude oil that readily aggregate and precipitate under varying thermodynamic conditions. Their structural heterogeneity influences key physicochemical properties, including solubility, stability, and reactivity. Molecular polarizability, a crucial property governing intermolecular interactions and electronic behavior, remains challenging to predict due to this structural diversity. This study employs machine learning models to predict isotropic polarizability using two sets of molecular descriptors: WHIM and GETAWAY. A dataset of 255 asphaltene structures was analyzed using stratified sampling, generating 10 independent training (80 %) and testing (20 %) splits. The Wolfram Language’s Predict function evaluated multiple machine learning algorithms—including Random Forest, Decision Tree, Gradient Boosted Trees, Nearest Neighbors, Linear Regression, Gaussian Process, and Neural Network—through an automated model selection process, serving as an AutoML framework. Linear regression was the best-performing model in 9 out of 10 splits for GETAWAY descriptors. GETAWAY-based models achieved an average mean absolute deviation of 0.0920 ± 0.0030 and standard deviation of 0.113 ± 0.004, significantly outperforming WHIM-based models (MAD = 0.173 ± 0.007, STD = 0.224 ± 0.008) with paired t-tests confirming statistical significance (p < 0.001). While R² values were reported, their interpretability was limited by heterogeneity and narrow property ranges in some test sets. These findings demonstrate the effectiveness of AutoML-guided approaches for predicting molecular properties and identify GETAWAY descriptors as a robust, efficient basis for polarizability prediction. Accurate prediction of polarizability is essential for modeling intermolecular forces and improving force field design in petroleum and materials chemistry, issues that are central to industrial and chemical applications.
沥青质是原油中复杂的多环有机分子,在不同的热力学条件下容易聚集和沉淀。它们的结构非均质性影响关键的物理化学性质,包括溶解度、稳定性和反应性。分子极化率是控制分子间相互作用和电子行为的关键性质,由于这种结构多样性,预测分子极化率仍然具有挑战性。本研究采用机器学习模型,使用两组分子描述符:WHIM和GETAWAY来预测各向同性极化率。采用分层抽样的方法分析了255个沥青质结构的数据集,生成了10个独立的训练(80%)和测试(20%)分裂。Wolfram语言的预测函数通过自动模型选择过程评估多种机器学习算法,包括随机森林、决策树、梯度增强树、最近邻、线性回归、高斯过程和神经网络,作为AutoML框架。线性回归是10分中的9分中表现最好的模型。基于getaway的模型平均绝对偏差为0.0920±0.0030,标准差为0.113±0.004,显著优于基于whim的模型(MAD = 0.173±0.007,STD = 0.224±0.008),配对t检验证实具有统计学意义(p <;0.001)。虽然报告了R²值,但在一些测试集中,它们的可解释性受到异质性和狭窄属性范围的限制。这些发现证明了automl引导方法在预测分子性质方面的有效性,并将escape描述符确定为极化率预测的稳健、有效的基础。极化率的准确预测对于石油和材料化学中的分子间作用力建模和改进力场设计至关重要,这些问题对工业和化学应用至关重要。
{"title":"Machine learning for asphaltene polarizability: Evaluating molecular descriptors","authors":"Arun K. Sharma,&nbsp;Owen McMillan,&nbsp;Selsela Arsala,&nbsp;Supreet Gandhok,&nbsp;Rylend Young","doi":"10.1016/j.dche.2025.100244","DOIUrl":"10.1016/j.dche.2025.100244","url":null,"abstract":"<div><div>Asphaltenes are complex polycyclic organic molecules in crude oil that readily aggregate and precipitate under varying thermodynamic conditions. Their structural heterogeneity influences key physicochemical properties, including solubility, stability, and reactivity. Molecular polarizability, a crucial property governing intermolecular interactions and electronic behavior, remains challenging to predict due to this structural diversity. This study employs machine learning models to predict isotropic polarizability using two sets of molecular descriptors: WHIM and GETAWAY. A dataset of 255 asphaltene structures was analyzed using stratified sampling, generating 10 independent training (80 %) and testing (20 %) splits. The Wolfram Language’s Predict function evaluated multiple machine learning algorithms—including Random Forest, Decision Tree, Gradient Boosted Trees, Nearest Neighbors, Linear Regression, Gaussian Process, and Neural Network—through an automated model selection process, serving as an AutoML framework. Linear regression was the best-performing model in 9 out of 10 splits for GETAWAY descriptors. GETAWAY-based models achieved an average mean absolute deviation of 0.0920 ± 0.0030 and standard deviation of 0.113 ± 0.004, significantly outperforming WHIM-based models (MAD = 0.173 ± 0.007, STD = 0.224 ± 0.008) with paired <em>t</em>-tests confirming statistical significance (<em>p</em> &lt; 0.001). While R² values were reported, their interpretability was limited by heterogeneity and narrow property ranges in some test sets. These findings demonstrate the effectiveness of AutoML-guided approaches for predicting molecular properties and identify GETAWAY descriptors as a robust, efficient basis for polarizability prediction. Accurate prediction of polarizability is essential for modeling intermolecular forces and improving force field design in petroleum and materials chemistry, issues that are central to industrial and chemical applications.</div></div>","PeriodicalId":72815,"journal":{"name":"Digital Chemical Engineering","volume":"15 ","pages":"Article 100244"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144184928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Digital Chemical Engineering
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