Computers & Chemical Engineering

Article	Citations
The economic study of centralised water reuse exchange system in the industrial park considering wastewater segregation	205
Closed-loop robust steady-state target calculation for model predictive control	168
Random field optimization	138
A mathematical programming model for the optimal utilization of deep saline aquifers for CO2 storage	114
Sunlight harvesting	108
Computers and chemical engineering virtual special issue in honor of Professor George Stephanopoulos	106
Knowledge-based training of learning architectures under input sensitivity constraints for improved explainability	101
Dynamic simulation and analysis of dichloromethane-acetone, dichloromethane-trichloromethane and dichloromethane-toluene VOC mixture abatement systems under transient feed conditions	85
Editorial Board	81
The SABYDOMA Safety by Process Control framework for the production of functional, safe and sustainable nanomaterials	79
Simultaneous real-time estimation of maximum substrate uptake capacity and yield coefficient in induced microbial cultures	78
Behavioral strategies evolution of stakeholders for wastewater recycling in eco-industrial parks under financial constraints	75
A decentralized control strategy for improved batch tablet coating process operation	74
Multiperiod refinery optimization for mitigating the impact of process unit shutdowns	71
Causal discovery in industrial systems via physics-guided variational attention and probabilistic interventions	69
Hybrid modeling supported development of an industrial small-molecule flow chemistry process	68
Process plant layout optimization considering domino effects and safety devices in a large-scale chemical plant	67
Multiperiod strategic planning of CO2 capture, transport, utilization and storage with multimodal transportation	67
Cyclic reinforcement learning for generalization enhancement on T/C imbalance scheduling in TFT-LCD cell manufacturing	66
Identification of noisy Koopman models	64
Optimal crane scheduling for tankhouse copper processing	58
Novel global optimization approach for the simultaneous design of heat exchangers in heat exchanger networks constrained by pressure drop	58
A bilevel data-driven framework for robust optimization under uncertainty – applied to fluid catalytic cracking unit	55
Integrated risk management and maintenance planning in Oil and Gas Supply Chain operations under market uncertainty	55
Comparative assessment of chloride family hydrogen production cycles driven by a nuclear-geothermal energy system	54

Robust plastic waste classification using wavelet transform multi-resolution analysis and convolutional neural networks	54
Two-stage chance-constrained programming based on Gaussian mixture model and piecewise linear decision rule for refinery optimization	51
Optimizing spatial clustering for supply chain networks	50
A stock border compensation technique for gaseous energy scheduling in steel enterprises under uncertainty	48
Mathematical programming model for the optimal management of carbon intensity indicators in global supply chains	48
A hybrid Kalman filter and physics-informed neural network approach for leakage detection and localization in heat exchanger networks	47
A robust deep reinforcement learning approach for the control of crystallization processes	47
From text to meaning: Semantic interpretation of non-standardized metadata in piping and instrumentation diagrams	47
Physics Informed Piecewise Linear Neural Networks for Process Optimization	47
Process evaluation for the separation of acetonitrile-water using extractive distillation with deep eutectic solvents as entrainers	46
Week-ahead Electricity Price Prediction Based on Feature Extractions using Kolmogorov–Arnold Networks	45
Environmental impacts of optimal designs of community energy systems under different CO2 footprints of electric grids	45
A simulation-based model studying monoethanolamine and aprotic heterocyclic anion ionic liquid (AHA-IL) mixtures for carbon capture	44
Advancing precision fermentation: Minimizing power demand of industrial scale bioreactors through mechanistic modelling	44
Anomaly detection for drug product manufacturing considering data limitations and shifts: A case study on industrial freeze-dryers	44
Applying and dissecting LSTM neural networks and regularized learning for dynamic inferential modeling	43
Optimal design of offshore wind power farm in high resolution using geographical information system	43
An optimization-free Fisher information driven approach for online design of experiments	43
Deep cascaded LSTM-Based nonlinear model predictive control for sorption-enhanced steam methane reforming	42
A new solution strategy for multiparametric quadratic programming	42
Editorial Board	42
Investigation on modelling and identification of glucose management system for normal individual and diabetic patient	41
Optimal continuous administration of drugs exhibiting tolerance: A modeling study for linear one compartment pharmacokinetics	41
Simulation of a flexible multi-vessel extraction plant with counter-current contacting between a solid substrate and supercritical CO2	41
Optimal scheduling of a large-scale power-to-ammonia process: Effects of parameter optimization on the indirect demand response potential	40
Real-time multivariate statistical monitoring of biopharmaceutical processes with no prior product-specific history	40
Uncertainty and sensitivity assessment of a thermally managed cylindrical metal hydride hydrogen tank	40
Editorial Board	39
Multivariable robust tube-based nonlinear model predictive control of mammalian cell cultures	38
A targeting algorithm for segregated heat integrated water allocation network	38
DoE-SINDy: an automated framework for model generation and selection in kinetic studies	38
Multi-objective dispatch of integrated renewable power systems leveraging robust optimization in deep reinforcement learning	38
Thermal imaging-based state estimation of a Stefan problem with application to cell thawing	37
Process as a battery: Electricity price aware optimal operation of zeolite crystallization in a continuous oscillatory baffled reactor	37
Applications of the Dulmage–Mendelsohn decomposition for debugging nonlinear optimization problems	37
Condition-based maintenance optimization for multi-equipment batch production system based on stochastic demand	37
Simultaneous design of macroalgae-based integrated biorefineries and their heat exchanger network	36
Corrigendum to “Data evaluation for wastewater treatment plants: Linear vs bilinear mass balances” [Computers and Chemical Engineering 195 (2025) 109012]	36
A novel state-of-health notion and its use for battery aging monitoring of zinc-air batteries	35
Logic-Based Discrete-Steepest Descent: A solution method for process synthesis Generalized Disjunctive Programs	35
An ORP prediction model for acid wastewater sulfidation process based on improved extreme learning machine	35
Highly accelerated kinetic Monte Carlo models for depolymerisation systems	34
Neural network models for atmospheric residue desulfurization using real plant data with novel training strategies	34
Multi-step lookahead Bayesian optimization with active learning using reinforcement learning and its application to data-driven batch-to-batch optimization	34
Editorial Board	34
A combined variational encoding and optimization framework for design of the water–energy–food nexus	34
Data-driven strategies for extractive distillation unit optimization	33
Production of methanol from renewable sources in Mexico: Supply chain optimization	33
Multi-time scale CCUS pipeline network optimization: modeling cost-effective emission reduction trajectories by multi-policy integration	33
Designing a resilient-sustainable integrated broiler supply chain network using multiple sourcing and backup facility strategies dealing with uncertainties in a disruptive network: A real case of a ch	32

Applications of machine learning in antibody discovery, process development, manufacturing and formulation: Current trends, challenges, and opportunities	31
Enhancing fault detection in multivariate industrial processes: Kolmogorov–Smirnov non-parametric statistical approach	31
Graph-to-SFILES: Control structure prediction from process topologies using generative artificial intelligence	31
Harnessing graph neural networks to craft fragrances based on consumer feedback	31
Demand response scheduling of copper production under short-term electricity price uncertainty	30
A successive substitution approach with embedded phase stability for simultaneous chemical and phase equilibrium calculations	30
Data-driven and physics informed modeling of Chinese Hamster Ovary cell bioreactors	30
Caffeine, riboflavin and curcumin amended clays for PFAS binding	30
Integration of chemical process operation with energy, global market, and plant systems infrastructure	29
Hierarchical heat transfer modeling of a continuous millireactor	29
CO2Fix: An approach to assess CO2 fixation potential of CCU reaction pathways	29
State-space-guided neural networks for fault detection	29
Bayesian optimization with search space movement for cooling crystallization process	28
Using large language models for solving textbook-style thermodynamic problems	28
Bilevel scheduling in downstream oil supply chain: Integrating reinforcement learning with mathematical programming	28
Techno-economic analysis of an integrated process for cyanobacteria-based nutrient recovery from livestock waste	28
An EM/ECME-based algorithm for simultaneous data reconciliation and gross error detection using t-distribution noise model in chemical industry	28
On the use of surrogate models for the production planning of biofuels via hydro-processed esters and fatty acids (HEFA) process	27
A hybrid kernel-based nonparametric system identification approach for multiphase batch processes	27
Implementation of nonlinear variable-cost network optimization models for technology assessment in the petrochemicals industry	27
A novel multi-operation sequencing formulation for the crude oil scheduling problem with restricted overlapping constraints	27
A novel machine learning-based framework for integrating scheduling and control in continuous multiproduct chemical process operations	27
Simulation tools for net-positive process design: Trees as unit operations for carbon sequestration and air quality regulation	27
Model predictive control of purple bacteria in raceway reactors: Handling microbial competition, disturbances, and performance	26
Learning and optimization under epistemic uncertainty with Bayesian hybrid models	26
A dynamic model of tablet film coating processes for control system design	26
A digital twin simulator of a pastillation process with applications to automatic control based on computer vision	26
Novel formulations of flexibility index and design centering for design space definition	26
Operating condition design with a Bayesian optimization approach for pharmaceutical intermediate batch concentration	26
A reinforcement learning-based transformed inverse model strategy for nonlinear process control	26
Data-driven supply chain monitoring using canonical variate analysis	26
Deep learning adaptive Model Predictive Control of Fed-Batch Cultivations	26
MINLP-based integrated modeling and multi-period optimization of mass-energy coupled FCC-steam systems with carbon-cost-oriented economic objective	26
Surrogate-based optimization of capture chromatography platforms for the improvement of computational efficiency	25
Hierarchical matrix completion for the prediction of properties of binary mixtures	25
Dyn2Heat – MILP Heat Exchanger Network Design for Batch Processes via Dynamic Optimization	25
A MILP-based approach to address the production and distribution planning of large industrial gas supply chains	25
Robust machine learning modeling for predictive control using Lipschitz-Constrained Neural Networks	25
Piecewise linear approximation for MILP leveraging piecewise convexity to improve performance	25
Machine learning in process systems engineering: Challenges and opportunities	24
Reducing carbon emissions in cement production through solarization of the calcination process and thermochemical energy storage	24
Assessing, diagnosing, and benchmarking control loops using the input-output cross autocorrelation diagram (IO-CAD)	24
A hybrid clustering approach integrating first-principles knowledge with data for fault detection in HVAC systems	24
Accelerating process synthesis with reinforcement learning: Transfer learning from multi-fidelity simulations and variational autoencoders	24
Physics-informed recurrent neural networks and hyper-parameter optimization for dynamic process systems	24
Control of side-stream pressure-swing distillation and extractive distillation for separating azeotropic mixture of cyclohexane and acetone	24
Editorial Board	24
Comparative life cycle assessment of industrial demand-side management via operational optimization	23
Designing a resilient medical laboratory service network under disruption and uncertainty: A case study	23
Quasi-Newton extremum seeking control based on incremental recursive identification	23
Flexible networks to promote the development of industrial symbioses: A new optimization procedure	23
High-Performance C++ and Julia solvers in CADET for weakly and strongly coupled continuous chromatography problems	23
Online redesign of dynamic experiments for high-throughput bioprocess development using deep reinforcement learning	23
Synchronous optimization framework for the integrated hydrogen network and heat exchanging system: A decomposition optimization strategy of the system based on the structure generation method	23
Editorial Board	23
Combinatorial Order Pre-processing Search (COPS): A new pre-processing strategy for large-scale interpretable data analysis in process analytical technologies	23
Knowledge-enhanced data-driven modeling of wastewater treatment processes for energy consumption prediction	23
Comparison of actor–critic reinforcement learning methods for adaptive cut selection for integer programming with applications to sensor network design	23
Feature selection-based machine learning modeling for distributed model predictive control of nonlinear processes	23
Integration of graph-based descriptors with machine learning algorithm for QSPR modeling of fluoroquinolones	22
A numerical algorithm for maximal admissible set calculation and its application to fault-tolerant control of chemical reactors	22
Prediction of VRFB state of health in PV-coupled systems using PSO-optimized ensemble and neural models	22
DAMRL-TOP: A dynamic action-mask RL framework for NOx emission optimization in FCC regenerators with multiple operational modes	22
Quality-aware adversarial disentanglement for soft sensor modeling in multimodal processes	22
Computational fluid dynamics modeling of a discrete feed atomic layer deposition reactor: Application to reactor design and operation	22
Design space identification of a coupled two-stage batch reactor system	22
Dynamic optimization for hydrogen pipeline network operations	22
An implicit function formulation for optimization of discretized index-1 differential algebraic systems	22
Non-myopic Bayesian optimization using model-free reinforcement learning and its application to optimization in electrochemistry	21
Identifying Key Drivers for a National Transition to Low Carbon Energy using Agent-based Supply Chain Models	21
Constrained continuous-action reinforcement learning for supply chain inventory management	21
Multi-objective optimization and algorithm improvement on thermal coupling of SOFC-GT-ORC integrated system	21
Online detrended fluctuation analysis and improved empirical wavelet transform for real-time oscillations detection in industrial control loops	20
Integrating machine learning detection and encrypted control for enhanced cybersecurity of nonlinear processes	20
Multi-source heterogeneous data integration for incident likelihood analysis	20
Learning from fluorescence: A tool for online multiparameter monitoring of a microalgae culture	20
Normalizing flow-based day-ahead wind power scenario generation for profitable and reliable delivery commitments by wind farm operators	20
TalkToAgent: A multi-agent LLM Framework for natural language explanation of reinforcement learning policies	20
Machine learning aided model predictive control with multi-objective optimization and multi-criteria decision making	20
A hybrid modelling approach to model process dynamics by the discovery of a system of partial differential equations	20

Applications of augmented reality (AR) in chemical engineering education: Virtual laboratory work demonstration to digital twin development	20
Reduced-order Koopman modeling and predictive control of nonlinear processes	20
Graph neural networks for CO2	20
Distributionally robust multi-energy scheduling for flexible industrial process with production-dependent waste heat uncertainties	20
Bayesian Inference based Physics Informed Neural Network Approach for Infectious Disease Forecasting	20
Modeling and multi-criteria assessment of polyamine-based CO2 capture in rotating packed beds using artificial intelligence	19
Editorial Board	19
A CFD model-based design of seeding processes for two-dimensional mesenchymal stem cell cultivation	19
A novel data augmentation strategy for gas leak detection and segmentation using Mask R-CNN and bit plane slicing in chemical process environments	19
Physics-guided transfer learning for Bayesian optimization of chemical port-Hamiltonian systems	19
Optimization approaches to design water-energy-food nexus: A litterature review	19
Integrating feature attribution and symbolic regression for automatic model structure identification and strategic sampling	19
Robust-optimization-guiding deep reinforcement learning for chemical material production scheduling	19
Editorial Board	19
Dynamic simulation and control of dual-evaporator compression refrigeration systems	19
C2 and C+ compound production from carbon dioxide: supply chain design and optimization	19
Optimization of sustainable supply chain for bio-based isopropanol production from sugar beet using techno-economic and life cycle analysis	19
Incorporating Physical Constraints inside Neural Networks to Improve their Accuracy and Physical Reliability for Chemical Engineering Unit Operations Modeling	19
Run-indexed time-varying Bayesian optimization with positional encoding for auto-tuning of controllers: Application to a plasma-assisted deposition process with run-to-run drifts	19
Predictive precision in battery recycling: unveiling lithium battery recycling potential through machine learning	18
A multicut generalized benders decomposition approach for the integration of process operations and dynamic optimization for continuous systems	18
Decarbonization of the electrical sector: A new model for the environmental assessment of global copper cathode and aluminum ingot supply chains	18
Refinery planning optimization based on smart predict-then-optimize method under exogenous price uncertainty	18
Techno-economic analysis of a combined power plant CO2 capture and direct air capture concept for flexible power plant operation	18
Offline reinforcement learning based feeding strategy of ethylene cracking furnace	18
PSFCL: A Probabilistic Slow Feature Contrastive Learning approach for incipient fault diagnosis in industrial processes	18
Shift-based methodology for production planning in steel industry	18
CrystalGPT: Enhancing system-to-system transferability in crystallization prediction and control using time-series-transformers	18
Physics-based Penalization for Hyperparameter Estimation in Gaussian Process Regression	18
Direct learning of improved control policies from historical plant data	18
Systematic design of pulse dosing to eradicate persister bacteria: The case of fluoroquinolones	18
Dynamic optimization on quantum hardware: Feasibility for a process industry use case	18
Physics-informed neural networks for extrapolating press washer unit operations with heuristic physical knowledge and scarce data	17
Model-based safe reinforcement learning for nonlinear systems under uncertainty with constraints tightening approach	17
Scaling up machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points	17
Gas dispersion modeling in stereoscopic space with obstacles using a novel spatiotemporal prediction network	17
Deterministic mathematical modeling, sensitivity analysis, and dynamic optimization of cross-flow ultrafiltration systems for concentration of monoclonal antibody solutions	17
Data, models, algorithms, AI and the role of PSE – the generation next	17
A grid-scale study of demand bidding by large industrial users	17
A semi-supervised temporal modeling approach integrating first-principles and a mixture of kumaraswamy distributions for sparse sampling process	17
A virtual screening framework based on the binding site selectivity for small molecule drug discovery	17
Uniting neural network-based control and model predictive control: Application to a large-scale nonlinear process	17
Modelling and analysis of resilience and reliability in pharmaceutical supply chains	17
Modeling of bioprocesses via MINLP-based symbolic regression of S-system formalisms	17
Nonlinear programming reformulation of dynamic flux balance analysis models	17
Integreted strategic and tactical optimization planning of biomass to bioethanol supply chains coupled with operational plan using vehicle routing: A case study in Ethiopia	17
An attribute-conditioned diffusion generative enhancement method for industrial fault diagnosis under data imbalance	17
A survey and tutorial of reinforcement learning methods in Process Systems Engineering	17
Design of modular electrolysis and modular high-efficiency fuel cell systems for green hydrogen production and power generation with low emission of carbon dioxide	17
Process design for plastic waste pyrolysis: Yield analysis and economic assessment	17
Data augmentation for forecasting industrial aging processes via conditional multimodal generative time-series models	16
An Efficient Reinforcement Learning Approach to Optimal Control with Application to Biodiesel Production	16
A tray-by-tray method for the conceptual design of dividing wall columns	16
Dynamic optimization of water management in aquatic–agricultural systems for net-zero carbon	16
Analysis of lithium-ion battery thermal runaway models to design battery safety management systems	16
Pharmaceutical capacity expansion under uncertainty: Framework and models	16
Editorial Board	16
Enhancing the time-to-positivity paradigm for guidance of antimicrobial therapy: A model-based approach	16
Event constrained programming	16
Learning to control inexact Benders decomposition via reinforcement learning	16
Hyperplane decision trees as piecewise linear surrogate models for chemical process design	16
Assessment of Lagrangean decomposition for short-term planning of integrated refinery-petrochemical operations	16
Corrigendum to ’Data-driven crude oil scheduling optimization with a distributionally robust joint chance constraint under multiple uncertainties’ [Computers and Chemical Engineering 171 (2023) 108156	16
Editorial Board	16
Algebraic surrogate-based flexibility analysis of process units with complicating process constraints	16
An ontology for the design of emulsion-based cosmetic products: Development and applications	16
Digital twins in process engineering: An overview on computational and numerical methods	16
Simultaneous design of microbe and bioreactor	15
Development of machine learning based model for low-temperature PEM fuel cells	15
Safe reinforcement learning via adaptive robust model predictive shielding	15
PC-Gym: Benchmark environments for process control problems	15
A workflow management system for reproducible and interoperable high-throughput self-driving experiments	15
A practical Reinforcement Learning implementation approach for continuous process control	15
Tracking model predictive control and moving horizon estimation design of distributed parameter pipeline systems	15
From partial data to out-of-sample parameter and observation estimation with diffusion maps and geometric harmonics	15
Quantifying space-time load shifting flexibility in electricity markets	15
Globally optimal distillation column design using set trimming and enumeration techniques	15
Superstructure optimization models for regional coal industry development considering water resources constraints—A case study of Ordos, China	15
A two-stage expert-guided reinforcement learning controller training strategy for large time-delay systems	15
Pricing and remunerating electricity storage flexibility using virtual links	15
Coordination strategy based on hard-heuristics and price-updating scheme for copper smelting process	15
Distributing Chemical Reactions between Cell Populations: Exemplar Studies	15
Sample-efficient reinforcement learning of Koopman eNMPC	15
Hybrid quantum-classical multi-cut Benders approach with a power system application	15
A new approach for reliability modeling in green closed-loop supply chain design under post-pandemic conditions: A case study	15
Multi-stage model predictive control for slug flow crystallizers using uncertainty-aware surrogate models	14
Prediction of internal corrosion rate for gas pipeline: A new method based on transformer architecture	14
A deep learning framework integrating Transformer and LSTM architectures for pipeline corrosion rate forecasting	14
A multi-parametric approach for bi-level optimization within the energy–water nexus	14
Enhancing data quality in wastewater processes: Missing data imputation with deep Variational Autoencoders and genetic algorithms	14
Multi-fidelity data-driven design and analysis of reactor and tube simulations	14
Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids	14
Reinforcement learning for soft sensor design through autonomous cross-domain data selection	14
Integrating quantum and classical computing for multi-energy system optimization using Benders decomposition	14
Methodology for hyperparameter tuning of deep neural networks for efficient and accurate molecular property prediction	14