Computers & Chemical Engineering

Article	Citations
The economic study of centralised water reuse exchange system in the industrial park considering wastewater segregation	191
Closed-loop robust steady-state target calculation for model predictive control	160
Random field optimization	133
A mathematical programming model for the optimal utilization of deep saline aquifers for CO2 storage	106
A novel time discretization method for solving complex multi-energy system design and operation problems with high penetration of renewable energy	102
Sunlight harvesting	97
Computers and chemical engineering virtual special issue in honor of Professor George Stephanopoulos	89
Mathematical programming model for the optimal management of carbon intensity indicators in global supply chains	80
Environmental impacts of optimal designs of community energy systems under different CO2 footprints of electric grids	80
Knowledge-based training of learning architectures under input sensitivity constraints for improved explainability	76
Dynamic simulation and analysis of dichloromethane-acetone, dichloromethane-trichloromethane and dichloromethane-toluene VOC mixture abatement systems under transient feed conditions	70
The SABYDOMA Safety by Process Control framework for the production of functional, safe and sustainable nanomaterials	67
Editorial Board	67
A stock border compensation technique for gaseous energy scheduling in steel enterprises under uncertainty	65
Optimal design of offshore wind power farm in high resolution using geographical information system	64
An optimization-free Fisher information driven approach for online design of experiments	63
From text to meaning: Semantic interpretation of non-standardized metadata in piping and instrumentation diagrams	63
Anomaly detection for drug product manufacturing considering data limitations and shifts: A case study on industrial freeze-dryers	62
Simultaneous real-time estimation of maximum substrate uptake capacity and yield coefficient in induced microbial cultures	61
A decentralized control strategy for improved batch tablet coating process operation	60
Behavioral strategies evolution of stakeholders for wastewater recycling in eco-industrial parks under financial constraints	60
Multiperiod refinery optimization for mitigating the impact of process unit shutdowns	57
Causal discovery in industrial systems via physics-guided variational attention and probabilistic interventions	54
Process plant layout optimization considering domino effects and safety devices in a large-scale chemical plant	54
Cyclic reinforcement learning for generalization enhancement on T/C imbalance scheduling in TFT-LCD cell manufacturing	53

Identification of noisy Koopman models	53
A modular-hierarchical framework for the pressure-driven simulation of heat exchanger dynamics	52
Robust plastic waste classification using wavelet transform multi-resolution analysis and convolutional neural networks	51
A hybrid Kalman filter and physics-informed neural network approach for leakage detection and localization in heat exchanger networks	48
Novel global optimization approach for the simultaneous design of heat exchangers in heat exchanger networks constrained by pressure drop	48
Comparative assessment of chloride family hydrogen production cycles driven by a nuclear-geothermal energy system	48
Optimizing spatial clustering for supply chain networks	48
Hybrid modeling supported development of an industrial small-molecule flow chemistry process	46
Advancing precision fermentation: Minimizing power demand of industrial scale bioreactors through mechanistic modelling	45
Two-stage chance-constrained programming based on Gaussian mixture model and piecewise linear decision rule for refinery optimization	45
Solution of large-scale supply chain models using graph sampling & coarsening	45
A simulation-based model studying monoethanolamine and aprotic heterocyclic anion ionic liquid (AHA-IL) mixtures for carbon capture	44
Multiperiod strategic planning of CO2 capture, transport, utilization and storage with multimodal transportation	44
Process evaluation for the separation of acetonitrile-water using extractive distillation with deep eutectic solvents as entrainers	43
A robust deep reinforcement learning approach for the control of crystallization processes	43
A bilevel data-driven framework for robust optimization under uncertainty – applied to fluid catalytic cracking unit	42
Integrated risk management and maintenance planning in Oil and Gas Supply Chain operations under market uncertainty	41
Editorial Board	40
Physics Informed Piecewise Linear Neural Networks for Process Optimization	40
Applying and dissecting LSTM neural networks and regularized learning for dynamic inferential modeling	40
Production of methanol from renewable sources in Mexico: Supply chain optimization	39
Highly accelerated kinetic Monte Carlo models for depolymerisation systems	39
Practical implementable controller design with guaranteed asymptotic stability for nonlinear systems	39
Optimal artificial neural network architecture design for modeling an industrial ethylene oxide plant	39
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	39
A new solution strategy for multiparametric quadratic programming	39
Optimal continuous administration of drugs exhibiting tolerance: A modeling study for linear one compartment pharmacokinetics	38
Investigation on modelling and identification of glucose management system for normal individual and diabetic patient	38
Graph-to-SFILES: Control structure prediction from process topologies using generative artificial intelligence	37
Simulation of a flexible multi-vessel extraction plant with counter-current contacting between a solid substrate and supercritical CO2	37
Real-time multivariate statistical monitoring of biopharmaceutical processes with no prior product-specific history	37
Multi-step lookahead Bayesian optimization with active learning using reinforcement learning and its application to data-driven batch-to-batch optimization	35
Optimal scheduling of a large-scale power-to-ammonia process: Effects of parameter optimization on the indirect demand response potential	35
A multilayered approach to scale-up forced convection-based freezing of human induced pluripotent stem cells	35
An ORP prediction model for acid wastewater sulfidation process based on improved extreme learning machine	35
A targeting algorithm for segregated heat integrated water allocation network	34
Condition-based maintenance optimization for multi-equipment batch production system based on stochastic demand	33
DoE-SINDy: an automated framework for model generation and selection in kinetic studies	33
Multivariable robust tube-based nonlinear model predictive control of mammalian cell cultures	33
Multi-objective dispatch of integrated renewable power systems leveraging robust optimization in deep reinforcement learning	33
Applications of machine learning in antibody discovery, process development, manufacturing and formulation: Current trends, challenges, and opportunities	33
Process as a battery: Electricity price aware optimal operation of zeolite crystallization in a continuous oscillatory baffled reactor	32
Simultaneous design of macroalgae-based integrated biorefineries and their heat exchanger network	31
Data-driven strategies for extractive distillation unit optimization	31
Applications of the Dulmage–Mendelsohn decomposition for debugging nonlinear optimization problems	31
Corrigendum to “Data evaluation for wastewater treatment plants: Linear vs bilinear mass balances” [Computers and Chemical Engineering 195 (2025) 109012]	31
Thermal imaging-based state estimation of a Stefan problem with application to cell thawing	31
A novel state-of-health notion and its use for battery aging monitoring of zinc-air batteries	30
Neural network models for atmospheric residue desulfurization using real plant data with novel training strategies	30
Editorial Board	30

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

Integration of graph-based descriptors with machine learning algorithm for QSPR modeling of fluoroquinolones	20
Robust-optimization-guiding deep reinforcement learning for chemical material production scheduling	20
Graph neural networks for CO2	20
Editorial Board	19
Integreted strategic and tactical optimization planning of biomass to bioethanol supply chains coupled with operational plan using vehicle routing: A case study in Ethiopia	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
Modeling of bioprocesses via MINLP-based symbolic regression of S-system formalisms	19
Scaling up machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points	19
A grid-scale study of demand bidding by large industrial users	19
C2 and C+ compound production from carbon dioxide: supply chain design and optimization	19
Deterministic mathematical modeling, sensitivity analysis, and dynamic optimization of cross-flow ultrafiltration systems for concentration of monoclonal antibody solutions	19
Direct learning of improved control policies from historical plant data	19
Uniting neural network-based control and model predictive control: Application to a large-scale nonlinear process	19
A virtual screening framework based on the binding site selectivity for small molecule drug discovery	18
Editorial Board	18
Modeling and multi-criteria assessment of polyamine-based CO2 capture in rotating packed beds using artificial intelligence	18
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	18
Dynamic simulation and control of dual-evaporator compression refrigeration systems	18
Model-based safe reinforcement learning for nonlinear systems under uncertainty with constraints tightening approach	18
PSFCL: A Probabilistic Slow Feature Contrastive Learning approach for incipient fault diagnosis in industrial processes	18
Physics-informed neural networks for extrapolating press washer unit operations with heuristic physical knowledge and scarce data	18
Physics-guided transfer learning for Bayesian optimization of chemical port-Hamiltonian systems	18
Design of modular electrolysis and modular high-efficiency fuel cell systems for green hydrogen production and power generation with low emission of carbon dioxide	18
A multicut generalized benders decomposition approach for the integration of process operations and dynamic optimization for continuous systems	18
Dynamic optimization on quantum hardware: Feasibility for a process industry use case	18
Physics-based Penalization for Hyperparameter Estimation in Gaussian Process Regression	17
Techno-economic analysis of a combined power plant CO2 capture and direct air capture concept for flexible power plant operation	17
Systematic design of pulse dosing to eradicate persister bacteria: The case of fluoroquinolones	17
Offline reinforcement learning based feeding strategy of ethylene cracking furnace	17
Nonlinear programming reformulation of dynamic flux balance analysis models	17
Refinery planning optimization based on smart predict-then-optimize method under exogenous price uncertainty	17
Integrating feature attribution and symbolic regression for automatic model structure identification and strategic sampling	17
Predictive precision in battery recycling: unveiling lithium battery recycling potential through machine learning	17
Shift-based methodology for production planning in steel industry	17
CrystalGPT: Enhancing system-to-system transferability in crystallization prediction and control using time-series-transformers	17
Modelling and analysis of resilience and reliability in pharmaceutical supply chains	17
Optimization approaches to design water-energy-food nexus: A litterature review	17
Decarbonization of the electrical sector: A new model for the environmental assessment of global copper cathode and aluminum ingot supply chains	17
Process design for plastic waste pyrolysis: Yield analysis and economic assessment	17
A survey and tutorial of reinforcement learning methods in Process Systems Engineering	16
Gas dispersion modeling in stereoscopic space with obstacles using a novel spatiotemporal prediction network	16
Pharmaceutical capacity expansion under uncertainty: Framework and models	16
Learning to control inexact Benders decomposition via reinforcement learning	16
A CFD model-based design of seeding processes for two-dimensional mesenchymal stem cell cultivation	16
Data, models, algorithms, AI and the role of PSE – the generation next	16
An ontology for the design of emulsion-based cosmetic products: Development and applications	16
Editorial Board	16
Digital twins in process engineering: An overview on computational and numerical methods	16
Hyperplane decision trees as piecewise linear surrogate models for chemical process design	16
Algebraic surrogate-based flexibility analysis of process units with complicating process constraints	16
A tray-by-tray method for the conceptual design of dividing wall columns	15
Editorial Board	15
Globally optimal distillation column design using set trimming and enumeration techniques	15
PC-Gym: Benchmark environments for process control problems	15
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	15
Enhancing the time-to-positivity paradigm for guidance of antimicrobial therapy: A model-based approach	15
Event constrained programming	15
Simultaneous design of microbe and bioreactor	15
Superstructure optimization models for regional coal industry development considering water resources constraints—A case study of Ordos, China	15
Data augmentation for forecasting industrial aging processes via conditional multimodal generative time-series models	15
A practical scenario generation method for electricity prices on day-ahead and intraday spot markets	15
Editorial Board	15
Quantifying space-time load shifting flexibility in electricity markets	15
Analysis of lithium-ion battery thermal runaway models to design battery safety management systems	15
Assessment of Lagrangean decomposition for short-term planning of integrated refinery-petrochemical operations	15
Dynamic optimization of water management in aquatic–agricultural systems for net-zero carbon	15
Coordination strategy based on hard-heuristics and price-updating scheme for copper smelting process	15
An Efficient Reinforcement Learning Approach to Optimal Control with Application to Biodiesel Production	15
Sample-efficient reinforcement learning of Koopman eNMPC	14
Distributing Chemical Reactions between Cell Populations: Exemplar Studies	14
Development of machine learning based model for low-temperature PEM fuel cells	14
Development of a deep learning-based group contribution framework for targeted design of ionic liquids	14
Data-driven parameterization and development of mechanistic cell cultivation models in monoclonal antibody production processes: Shifts in cell metabolic behavior	14
A hybrid framework of intrinsic constraint handling and safe reinforcement learning for crude oil scheduling	14
Manifold-aware stationary subspace and divergence analysis for nonstationary process monitoring	14
Design and implementation of an Autonomous Systems Training Environment framework for control algorithm evaluation in autonomous plant operation	14
Multi-criteria decision-making framework for selection of surfactant-free microemulsion fuels as a sustainable diesel alternative	14
Improved prediction of biomass gasification models through machine learning	14
A workflow management system for reproducible and interoperable high-throughput self-driving experiments	14
Tracking model predictive control and moving horizon estimation design of distributed parameter pipeline systems	14
Handling Type-I and Type-II endogenous uncertainties in simultaneous production planning and condition-based maintenance optimization in continuous production	14
Simultaneous outlier-exclusion and distributionally robust learning through partial optimal transport	14
PharmaPy 2.0: Dynamic process modeling and analysis of end-to-end continuous pharmaceutical manufacturing	14
A new approach to building surrogate models of high-fidelity stochastic simulations: PARIN (PARameter as Input-variable)	14
Optimal control of uncertain batch processes via Koopman expectation-assisted gradient methods	14
Global minimization of power consumptions for multicomponent gas membrane cascades	14
Pricing and remunerating electricity storage flexibility using virtual links	14
From partial data to out-of-sample parameter and observation estimation with diffusion maps and geometric harmonics	14
Hybrid quantum-classical multi-cut Benders approach with a power system application	14
A practical Reinforcement Learning implementation approach for continuous process control	14
Safe reinforcement learning via adaptive robust model predictive shielding	14
Selectivity engineering with single-feed hybrid reactive distillation configurations: Complex reaction schemes having nonideal kinetics with/without inerts	14
Cost-optimal pathways towards net-zero chemicals and plastics based on a circular carbon economy	14
Multivariate population balance modeling and simulation of ultrasound-assisted crystallization of a plate-type pharmaceutical: Nucleation, growth, and breakage	14
Unsupervised learning: Local and global structure preservation in industrial data	14