AS
Authored
17 records found
Machine learning in process systems engineering
Challenges and opportunities
This “white paper” is a concise perspective of the potential of machine learning in the process systems engineering (PSE) domain, based on a session during FIPSE 5, held in Crete, Greece, June 27–29, 2022. The session included two invited talks and three short contributed present
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Learning from flowsheets
A generative transformer model for autocompletion of flowsheets
We propose a novel method enabling autocompletion of chemical flowsheets. This idea is inspired by the autocompletion of text. We represent flowsheets as strings using the text-based SFILES 2.0 notation and learn the grammatical structure of the SFILES 2.0 language and common pat
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SFILES 2.0
An extended text-based flowsheet representation
SFILES are a text-based notation for chemical process flowsheets. They were originally proposed by d’Anterroches (Process flow sheet generation & design through a group contribution approach) who was inspired by the text-based SMILES notation for molecules. The text-based format
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Machine Learning in Chemical Engineering
A Perspective
The transformation of the chemical industry to renewable energy and feedstock supply requires new paradigms for the design of flexible plants, (bio-)catalysts, and functional materials. Recent breakthroughs in machine learning (ML) provide unique opportunities, but only joint int
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Deterministic Global Process Optimization
Flash Calculations via Artificial Neural Networks
We recently demonstrated the potential of deterministic global optimization in a reduced-space formulation for flowsheet optimization. However, the consideration of implicit unit operations such as flash calculations is still challenging and the solution of complex flowsheets inc
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HybridML
Open source platform for hybrid modeling
Hybrid modelling, i.e., the combination of data-driven modelling with mechanistic model components, reduces the data demand and enables extrapolation of data-driven models. However, building, training and evaluation of hybrid models is cumbersome with current frameworks. We devel
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Machine learning meets continuous flow chemistry
Automated optimization towards the Pareto front of multiple objectives
Automated development of chemical processes requires access to sophisticated algorithms for multi-objective optimization, since single-objective optimization fails to identify the trade-offs between conflicting performance criteria. Herein we report the implementation of a new mu
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The Potential of Hybrid Mechanistic/Data-Driven Approaches for Reduced Dynamic Modeling
Application to Distillation Columns
Extensive literature has considered reduced, but still highly accurate, nonlinear dynamic process models, particularly for distillation columns. Nevertheless, there is a need for continuing research in this field. Herein, opportunities from the integration of machine learning int
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The Potential of Hybrid Mechanistic/Data-Driven Approaches for Reduced Dynamic Modeling
Application to Distillation Columns
Extensive literature has considered reduced, but still highly accurate, nonlinear dynamic process models, particularly for distillation columns. Nevertheless, there is a need for continuing research in this field. Herein, opportunities from the integration of machine learning int
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Modelling Circular Structures in Reaction Networks
Petri Nets and Reaction Network Flux Analysis
Optimal reaction pathways for the conversion of renewable feedstocks are often examined by reaction network flux analysis. An alternative modelling approach for reaction networks is a Petri net. These explicitly take the reaction sequence into account. In the optimisation of a ne
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Modelling Circular Structures in Reaction Networks
Petri Nets and Reaction Network Flux Analysis
Optimal reaction pathways for the conversion of renewable feedstocks are often examined by reaction network flux analysis. An alternative modelling approach for reaction networks is a Petri net. These explicitly take the reaction sequence into account. In the optimisation of a ne
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Deterministic global process optimization
Accurate (single-species) properties via artificial neural networks
Global deterministic process optimization problems have recently been solved efficiently in a reduced-space by automatic propagation of McCormick relaxations (Bongartz and Mitsos, J. Global Optim, 2017). However, the previous optimizations have been limited to simplified thermody
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Deep reinforcement learning for process design
Review and perspective
The transformation toward renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches. Recently, deep reinforcement learning (RL), a subclass of machine learning, has shown the potential to solve complex decision-making problem
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An accelerated approach for efficient development and scaling of new material technologies, combining flow synthesis with machine learning. Case study
Nanostructured ZnO for antibacterial coatings
New material innovation is limited by the time, expertise and cost of development. In the face of rapidly growing crises like pandemics, resource scarcity and climate change, we require new methods and methodologies to create and scale-up new technologies. In this work, we introd
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Microgels are cross-linked, colloidal polymer networks with great potential for stimuli-response release in drug-delivery applications, as their small size allows them to pass human cell boundaries. For applications with specified requirements regarding size, producing tailored m
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Advances in deep convolutional neural networks led to breakthroughs in many computer vision applications. In chemical engineering, a number of tools have been developed for the digitization of Process and Instrumentation Diagrams. However, there is no framework for the digitizati
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The term hybrid modeling refers to the combination of parametric models (typically derived from knowledge about the system) and nonparametric models (typically deduced from data). Despite more than 20 years of research, over 150 scientific publications (Agharafeie et al., 2023),
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Contributed
3 records found
Economic analysis of a renewable hydrogen supply chain between Northern Africa and the European Union
An optimization-based study towards the economic feasibility of renewable hydrogen based on a case study using currently available technologies
The modern chemical industry faces many challenges, such as energy transition. However, energy transition alone will not provide enough improvements to the industry to maintain profitability and increase sustainability. To achieve these goals, chemical processes have to be appr
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Recently, ReLU neural networks have been modelled as constraints in mixed integer linear programming (MILP) enabling surrogate-based optimisation in various domains as well as efficient solution of machine learning verification problems. However, previous works have been limited
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