Chemical Engineering, Artificial Intelligence, Control and Optimization, Industrial and Manufacturing Engineering
38
Scopus Publications
767
Scholar Citations
13
Scholar h-index
14
Scholar i10-index
Scopus Publications
Dynamic SHAP: Time resolved explainable AI for batch processes Luca Brunaccioni, Francesco de Fusco, Mattia Vallerio Computers and Chemical Engineering, 2026 • Introduces Dynamic SHAP (D-SHAP) for time-resolved interpretability of batch-process ML models. • D-SHAP reveals when and which variables most influence product quality, closing the accuracy–explainability gap. • Methodology validated on one industrial and two synthetic datasets, confirming broad applicability.
Optimal Design of Acid Gas-to-Syngas (AG2S) Technology: Process Optimization and Surrogate Modeling Simone Caspani, Luis Felipe Sánchez, Mattia Vallerio, Flavio Manenti Industrial and Engineering Chemistry Research, 2026 High Resolution Image Download MS PowerPoint Slide The management of acid gases (i.e., H 2 S and CO 2 ) is a fundamental requirement in process plants, such as refineries. Current strategies typically do not exploit the hydrogen content in hydrogen sulfide, which is usually burned. The acid gas-to-syngas (AG2S) technology represents an innovative approach for converting a mixture of hydrogen sulfide (H 2 S) and carbon dioxide (CO 2 ) into syngas (H 2 and CO), with potential applications in fuels and chemical synthesis. This work investigates the optimal process design of AG2S in terms of the H 2 S/CO 2 and H 2 S/O 2 feed molar ratios to maximize syngas production. The study combines detailed kinetic and thermodynamic modeling to obtain a comprehensive process simulation, which serves as the basis for generating accurate surrogate models trained on flowsheet simulation data via a design of experiments (DoE) approach. These models allow for a reliable prediction of H 2 S conversion, syngas flow rate, H 2 /CO ratio, and selectivity. The results highlight limitations imposed by relatively low H 2 /CO ratios for downstream applications and illustrate the trade-off between syngas quality and quantity.
All you need is noise — from feature selection to explainable industrial AI Mattia Vallerio, Antonio del Rio Chanona, Francisco J. Navarro-Brull Digital Chemical Engineering, 2026 Modern chemical plants record thousands of sensor tags, yet only a small fraction meaningfully influence yield, quality, or safety. Identifying those key drivers is often more difficult than building the predictive model itself. In this work, we show that appending one or more Synthetic Noise Features (SNFs), non-informative random variables known a priori , provide a simple reference for judging variable relevance. We show the impact of this model agnostic step across three workflows. In supervised learning, noise features establish an automatic cutoff for the feature importance, guide model regularization and signal when the dataset itself lacks predictive information. In unsupervised learning, they provide an unbiased threshold preventing spurious anomalies and latent dimensions. Finally, we demonstrate the applicability of this approach to small datasets typical of experimental work and Design of Experiments (DoE), including Definitive Screening , Response Surface , and space-filling designs, as well as active learning using Bayesian optimization . By turning nothing but noise into a quantitative benchmark, SNFs offer an immediately deployable safeguard against overfitting and misplaced experimental effort in data-driven chemical engineering. • Synthetic Noise Features (SNFs) give a single, model-agnostic rule for variable relevance in supervised, unsupervised, and adaptive-learning workflows. • SNF thresholds act as a penalization signal to prune overgrown trees and scale back neural networks. • In unsupervised learning, SNFs flag noise-dominated latent variables and drive dimensionality reduction for anomaly detection models. • Coupling an SNF with Gaussian-process (GP) or other uncertainty metrics during active learning identifies inert factors, potentially preventing wasteful exploration. • Algorithm-agnostic; can be implemented immediately in industrial settings.
Energy-efficient start-up optimization via digital twin for a vegetable broth sterilization process Marcello Maria Bozzini, Marco Menegon, Alberto di Loreto, Gaia Lunari, Silvia Serena Mariani, Mattia Vallerio, Laura Piazza, Flavio Manenti Journal of Food Engineering, 2026 The food industry is undergoing a digital transformation driven by the need for greater sustainability, efficiency, and data integration. This study presents a methodology for implementing a digital twin in an industrial food manufacturing process, using the vegetable broth production line as a case study. The workflow integrates process analysis, sensor data collection, and data reconciliation to improve the reliability of process variables and enable accurate simulation. The reconciled data were used to develop a dynamic model in commercial software, capable of simulating different operating conditions. Two start-up strategies, cold start-up and pre-heating, were compared, revealing that pre-heating reduces steam consumption by 62% and start-up time by 63%. These results demonstrate the potential of digital twins in optimizing operational efficiency and energy use in the food industry. Future developments may include real-time data acquisition, integration with control systems, and the use of AI for predictive maintenance and process optimization. • Presented a methodology for digital twin development for the food industry. • Digital twin applied to the vegetable broth sterilization process. • Data reconciliation improves input accuracy for simulation. • Energy-efficient start-up achieved via digital twin simulation.
A hybrid surrogate and simulation-based framework for efficient CapEx/OpEx optimization in complex chemical plants Luis Felipe Sánchez, Marcello Maria Bozzini, Mattia Vallerio, Flavio Manenti Chemical Engineering and Processing Process Intensification, 2026 Process Intensification aims at the economic and operational efficiency of chemical processes by emphasizing energy integration, unit size reduction, and cost minimization. The optimality of intensified solutions is typically assessed using Process Simulators, especially for complex chemical processes. These tools offer limited reliability and flexibility for the optimization of Capital Expenditures (CapEx), thus restricting their scope to Operational Expenditures (OpEx). As an alternative, external software is commonly required for simulation-based (SIM-OPT) and surrogate-based (SUR-OPT) CapEx/OpEx optimization. This work introduces a framework to select the most efficient optimization methodology based on simulation computational complexity. In addition, it presents a novel methodology (MIX-OPT) providing an efficient trade-off between optimization speed and accuracy. These three approaches were employed to optimize a complex biogas-to-methanol plant. Results showed that SIM-OPT achieved the greatest reduction in the Payback Period (PBP) of the plant (9.28%) with highest computational demand (984 min), SUR-OPT had the shortest computational time (717 min) with moderate PBP reduction (7.89%), and MIX-OPT reached a compromise with a PBP reduction of 8.24% in 884 min. The proposed framework demonstrated that simple simulations benefit from SIM-OPT, complex ones from SUR-OPT, and a wide range of simulations in the middle from the novel MIX-OPT approach. • Presented a comprehensive framework for selecting the most efficient simultaneous CapEx/OpEx optimization approach based on simulation complexity. • The framework + compares and integrates three different simulation and surrogate-based optimization methodologies to optimize complex production processes. • A novel optimization methodology combining surrogate modeling and simulation-based optimization is proposed. This approach demonstrated a 10% reduction in computational effort compared to traditional simulation-based optimization, while maintaining a high level of precision, with a 1% deviation from the optimum. • The framework was validated on a complex methanol synthesis simulation by analyzing the strengths and weaknesses of the three optimization methodologies. • Both Operational and Dimensioning parameters can be defined as degrees of freedom for the optimization problem.
Computationally-Efficient Environmental and Economic Multi-Objective Optimization of a Methanol Production Process via Surrogate Modeling Luis Felipe Sánchez, Mattia Vallerio, Flavio Manenti Engineering Reports, 2025 Process simulation is a powerful tool in the Process Systems Engineering (PSE) field, in particular for optimization tasks. However, the computational times involved in these activities may become prohibitive for complex processes. As an alternative, data‐driven strategies, such as surrogate models, have been widely adopted. Surrogate models are typically trained on data generated from specifically designed simulation runs. The computational efficiency of these designs has been addressed in the literature by minimizing the total number of simulations. However, the execution time of each simulation may be potentially reduced by shortening the transient period between consecutive simulations, for example, by minimizing the Euclidean distance between them. Sorting the simulations of the design to minimize the total traveled distance describes a typical Traveling Salesman Problem (TSP) scenario. This work analyzes the effect of four random and sorted one‐shot experimental designs, composed of 50 samples, on the surrogate model training and surrogate‐based optimization of a methanol synthesis process: DoE 1) Latin Hypercube (LHS), DoE 2) maxmin LHS, DoE 3) maxmin LHS sorted with nearest neighbors, and DoE 4) maxmin LHS sorted with 2‐opt. Results showed that sorted DoEs improved the surrogate model accuracy by reducing its relative error by 0.3%. In addition, the overall computational time required diminished by around 14%. The most efficient experimental design was DoE 4, which was used to train a model later employed to optimize the OPEX and CO emissions of the methanol process, resulting in reductions of 15.0% and 11.4%, respectively.
Industrial scale biogas reforming modelling and validation Loretta Salano, Mattia Vallerio, Emanuele Moioli, Flavio Manenti Chemical Engineering Journal, 2025 This study investigates the industrial data from a biogas reforming plant for data reconciliation (DR) and process modelling to enhance syngas production. With biogas emerging as a vital renewable feedstock, effective data management and optimization strategies are essential for advancing sustainable chemical synthesis. In this work, we assess plant data quality from a demo-scale biogas steam reforming unit (BSR), identifying bias and control loop inconsistencies that impact measurement reliability. Among the outlier methods implemented, Isolation Forest (IF) achieves a 93% raw data variance reduction, simultaneously isolating anomalies and detecting steady states. Further analysis of the steam-to-carbon (SC) ratio reveals a control loop error, increasing confidence in output measured variables. A DR problem is then solved, enabling closure of the mass balance, with a 4% adjustment of input mass flowrates, highlighting process data discrepancies. Considering the reconciled data, a catalytic tube model is applied to predict BSR product distribution and ensure thermodynamic equilibrium. A Monte Carlo sensitivity analysis shows the importance of methane tenor in biogas and input temperature for optimal reactor performance. The syngas quality, defined by the hydrogen and carbon content, experimental results highlight the potential for enhanced syngas efficiency, particularly for fuel synthesis applications, requiring a stoichiometric ratio of 2. This methodology establishes a framework for improving biogas plant reforming operations, offering a foundation for control strategy advancement and future process optimization. • The results from the operation of a biogas steam reformer are provided. • Outliers detection methods are applied to identify nominal steady-state data. • An extensive data reconciliation procedure is applied to obtain significant process data. • The reconciled data are used to validate the developed process model. • The combination of experimental and modelling data are used for further optimization of the unit.
Advanced Steady-State Detection in Biogas Plant Data Using Statistical and Machine Learning Techniques Salano Loretta, Manenti Flavio, Vallerio Mattia Chemical Engineering Transactions, 2025 The application of biogas in the industrial energy transition has strongly emerged as a relevant feedstock for chemicals and energy production, especially in the context of biogas reforming. Effective steady-state detection is crucial for optimizing the production processes, where stable operation directly impacts hydrogen yield and system efficiency. This study tests three steady-state detection (SSD) techniques on two datasets from a demo-scale biogas plant: (i) a statistical hypothesis testing approach, (ii) a trend-based sliding window method, and (iii) the machine learning-based isolation forest (IF) algorithm. A parameter sensitivity analysis was performed to optimize each technique's performance on the biogas plant data. Results indicate that the statistical methods are strongly influenced by the operative parameters, while the IF detects simultaneously outliers and transient values. The integration of an IF algorithm in the detection framework is suggested to enhance reliability in real-time monitoring of biogas reforming processes. This study shows the potential of advanced SSD methods in analysing biogas plant operations to improve hydrogen production and optimal control. Future research will focus on developing a unified detection framework and refining machine-learning models for real-time implementation.
Model predictive control of a CVD reactor for production of polysilicon rods 19th International Congress of Chemical and Process Engineering Chisa 2010 and 7th European Congress of Chemical Engineering Ecce 7, 2010
Integrated valorization of algae residue and oily sludge into hydrogen and liquid biofuels: detailed process simulation and preliminary operational assessment MM Bozzini, F de Fusco, NF Lorenzo, M Vallerio, F Manenti Renewable Energy, 125919 , 2026 2026
Optimal Design of Acid Gas-to-Syngas (AG2S) Technology: Process Optimization and Surrogate Modeling S Caspani, LF Sánchez, M Vallerio, F Manenti Industrial & Engineering Chemistry Research 65 (15), 8006-8016 , 2026 2026
All you need is noise—from feature selection to explainable industrial AI M Vallerio, ADR Chanona, FJ Navarro-Brull DIGITAL CHEMICAL ENGINEERING 18, 100290-100290 , 2026 2026
A hybrid surrogate and simulation-based framework for efficient CapEx/OpEx optimization in complex chemical plants LF Sánchez, MM Bozzini, M Vallerio, F Manenti Chemical Engineering and Processing-Process Intensification, 110638 , 2025 2025 Citations: 4
Towards near-ZLD sea water brine treatment: A techno-economic study M Vallerio, L Salano, F Manenti Desalination, 119562 , 2025 2025 Citations: 1
Computationally‐Efficient Environmental and Economic Multi‐Objective Optimization of a Methanol Production Process via Surrogate Modeling LF Sánchez, M Vallerio, F Manenti Engineering Reports 7 (11), e70422 , 2025 2025
Energy-efficient start-up optimization via digital twin for a vegetable broth sterilization process MM Bozzini, M Menegon, A di Loreto, G Lunari, SS Mariani, M Vallerio, ... Journal of Food Engineering, 112822 , 2025 2025 Citations: 3
Development and Integration of a Co-Current Hollow Fiber Membrane Unit for Gas Separation in Process Simulators Using CAPE-OPEN Standards L Salano, I Dagna, M Vallerio, F Manenti Systems and Control Transactions, 364-369 , 2025 2025
Industrial scale biogas reforming modelling and validation L Salano, M Vallerio, E Moioli, F Manenti Chemical Engineering Journal 510, 160871 , 2025 2025 Citations: 9
Advanced Steady-state Detection in Biogas Plant Data Using Statistical and Machine Learning Techniques S Loretta, F Manenti, M Vallerio Chemical Engineering Transactions 119, 415-420 , 2025 2025
Dynamic simulation and Residence time Optimization of an Autohydrolysis Reactor for the Valorization of Lignocellulosic Waste M Vallerio, S Giorgia, F Manenti, B Andrea Chemical Engineering Transactions 119, 271-276 , 2025 2025
Biogas Reforming: Data Reconciliation and Model Validation with Industrial Data L Salano, E Moioli, M Vallerio, F Manenti Available at SSRN 5042990 , 2024 2024 Citations: 1
Industrial Data Science for Batch Manufacturing M Vallerio, C Perez-Galvan, FJ Navarro-Brull Computer Aided Chemical Engineering 53, 2965-2970 , 2024 2024 Citations: 4
Industrial Data Science for Batch Reactor Monitoring and Fault Detection II Arzac, M Vallerio, C Perez-Galvan, FJ Navarro-Brull 2023 Citations: 4
Industrial Data Science for Batch Manufacturing Processes I Arzac-Garmendia, M Vallerio, C Perez-Galvan, FJ Navarro-Brull arXiv preprint arXiv:2209.09660 , 2022 2022 Citations: 6
Industrial data science–a review of machine learning applications for chemical and process industries M Mowbray, M Vallerio, C Perez-Galvan, D Zhang, ADR Chanona, ... Reaction Chemistry & Engineering 7 (7), 1471-1509 , 2022 2022 Citations: 143
Data-driven Digital Twin of a Chemical Productionsite for Production and Utilities Planning F Ferranti, G Vingerhoets, F Manenti, M Vallerio Chemical Engineering Transactions 86, 913-918 , 2021 2021 Citations: 5
Semi-supervised cloud detection with weakly labeled RGB aerial images using generative adversarial networks T Stuyck, AJ Rousseau, M Vallerio, E Demeester, M DeMarsico, ... Proceedings of the 11th international conference on pattern recognition … , 2021 2021 Citations: 2
Value chain planning optimization: a data driven digital twin approach F Ferranti, F Manenti, G Vingerhoets, M Vallerio IFAC-PapersOnLine 54 (3), 572-577 , 2021 2021 Citations: 6
Interactive multi‐objective dynamic optimization of bioreactors under parametric uncertainty P Nimmegeers, M Vallerio, D Telen, J Van Impe, F Logist Chemie Ingenieur Technik 91 (3), 349-362 , 2019 2019 Citations: 26
MOST CITED SCHOLAR PUBLICATIONS
Industrial data science–a review of machine learning applications for chemical and process industries M Mowbray, M Vallerio, C Perez-Galvan, D Zhang, ADR Chanona, ... Reaction Chemistry & Engineering 7 (7), 1471-1509 , 2022 2022 Citations: 143
Tuning of NMPC controllers via multi-objective optimisation M Vallerio, J Van Impe, F Logist Computers & Chemical Engineering 61, 38-50 , 2014 2014 Citations: 100
Approximate robust optimization of nonlinear systems under parametric uncertainty and process noise D Telen, M Vallerio, L Cabianca, B Houska, J Van Impe, F Logist Journal of Process Control 33, 140-154 , 2015 2015 Citations: 69
Multi-objective optimal control of chemical processes using ACADO toolkit F Logist, M Vallerio, B Houska, M Diehl, J Van Impe Computers & Chemical Engineering 37, 191-199 , 2012 2012 Citations: 68
An interactive decision-support system for multi-objective optimization of nonlinear dynamic processes with uncertainty M Vallerio, J Hufkens, J Van Impe, F Logist Expert Systems with Applications 42 (21), 7710-7731 , 2015 2015 Citations: 63
Robust multi-objective dynamic optimization of chemical processes using the Sigma Point method M Vallerio, D Telen, L Cabianca, F Manenti, J Van Impe, F Logist Chemical Engineering Science 140, 201-216 , 2016 2016 Citations: 59
Symmetric algorithmic differentiation based exact Hessian SQP method and software for economic MPC R Quirynen, B Houska, M Vallerio, D Telen, F Logist, J Van Impe, M Diehl 53rd IEEE Conference on Decision and Control, 2752-2757 , 2014 2014 Citations: 46
A study of integrated experiment design for NMPC applied to the Droop model D Telen, B Houska, M Vallerio, F Logist, J Van Impe Chemical Engineering Science 160, 370-383 , 2017 2017 Citations: 28
Interactive multi‐objective dynamic optimization of bioreactors under parametric uncertainty P Nimmegeers, M Vallerio, D Telen, J Van Impe, F Logist Chemie Ingenieur Technik 91 (3), 349-362 , 2019 2019 Citations: 26
Model predictive control of a CVD reactor for production of polysilicon rods L Viganò, M Vallerio, F Manenti, NMN Lima, L Zuniga, GM Linan CHEMICAL ENGINEERING 21 , 2010 2010 Citations: 26
Multi-objective and robust optimal control of a CVD reactor for polysilicon production M Vallerio, D Claessens, F Logist, J Van Impe Computer Aided Chemical Engineering 33, 571-576 , 2014 2014 Citations: 20
Interactive NBI and (E) NNC methods for the progressive exploration of the criteria space in multi-objective optimization and optimal control M Vallerio, D Vercammen, J Van Impe, F Logist Computers & Chemical Engineering 82, 186-201 , 2015 2015 Citations: 18
Pomodoro: A novel toolkit for dynamic (multiobjective) optimization, and model based control and estimation S Bhonsale, D Telen, D Vercammen, M Vallerio, J Hufkens, ... IFAC-PapersOnLine 51 (2), 719-724 , 2018 2018 Citations: 13
Solace: An open source package for nolinear model predictive control and state estimation for (bio) chemical processes SS Bhonsale, M Vallerio, D Telen, D Vercammen, F Logist, J Van Impe Computer Aided Chemical Engineering 38, 1971-1976 , 2016 2016 Citations: 12
Industrial scale biogas reforming modelling and validation L Salano, M Vallerio, E Moioli, F Manenti Chemical Engineering Journal 510, 160871 , 2025 2025 Citations: 9
Model-based optimization of the cooling system of an industrial tubular LDPE reactor M Vallerio, F Logist, P Van Erdeghem, C Dittrich, J Van Impe Industrial & Engineering Chemistry Research 52 (4), 1656-1666 , 2013 2013 Citations: 9
Model based optimisation of tubular reactors for LDPE production PMM Van Erdeghem, F Logist, M Vallerio, C Dittrich, JF Van Impe IFAC Proceedings Volumes 45 (15), 786-791 , 2012 2012 Citations: 7
Industrial Data Science for Batch Manufacturing Processes I Arzac-Garmendia, M Vallerio, C Perez-Galvan, FJ Navarro-Brull arXiv preprint arXiv:2209.09660 , 2022 2022 Citations: 6
Value chain planning optimization: a data driven digital twin approach F Ferranti, F Manenti, G Vingerhoets, M Vallerio IFAC-PapersOnLine 54 (3), 572-577 , 2021 2021 Citations: 6
Data-driven Digital Twin of a Chemical Productionsite for Production and Utilities Planning F Ferranti, G Vingerhoets, F Manenti, M Vallerio Chemical Engineering Transactions 86, 913-918 , 2021 2021 Citations: 5