Efficient hybrid multiobjective optimization of pressure swing adsorption

Pressure swing adsorption (PSA) is an energy-efficient technology for gas separation, while the multiobjective optimization of PSA is a challenging task. To tackle this, we propose a hybrid optimization framework (TSEMO + DyOS), which integrates two steps. In the first step, a Bayesian stochastic multiobjective optimization algorithm (i.e.,...

Obey validity limits of data-driven models through topological data analysis and one-class classification

Data-driven models are becoming increasingly popular in engineering, on their own or in combination with mechanistic models. Commonly, the trained models are subsequently used in model-based optimization of design and/or operation of processes. Thus, it is critical to ensure that data-driven models are not evaluated outside their validity...

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 interdisciplinary research between the ML and chemical engineering ...

Graph machine learning for design of high-octane fuels

Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO₂ emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a high octane sensitivity is therefore of great practical relevance and can be supported by...

Geometry optimization of a continuous millireactor via CFD and Bayesian optimization

Computational Fluid Dynamics (CFD) is a powerful tool which can help with the geometry optimization of continuous milli-scale reactors, which often are highly complex devices. Attempting to perform this optimization by manually modifying and testing geometry configurations can however be tedious and computationally inefficient. Addressing...

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 presentations followed by extensive discussions. This paper does not...

Data-driven product-process optimization of N-isopropylacrylamide microgel flow-synthesis

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 microgels in a continuous flow reactor is advantageous because...

Mixed-integer optimisation of graph neural networks for computer-aided molecular design

ReLU neural networks have been modelled as constraints in mixed integer linear programming (MILP), enabling surrogate-based optimisation in various domains and efficient solution of machine learning certification problems. However, previous works are mostly limited to MLPs. Graph neural networks (GNNs) can learn from non-euclidean data...