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HybridML: Open source platform for hybrid modeling

A tool for hybrid modeling.

Multi-objective Bayesian optimisation of a two-step synthesis of p-cymene from crude sulphate turpentine

Production of functional molecules from renewable bio-feedstocks and bio-waste has the potential to significantly reduce the greenhouse gas emissions. However, the development of such processes commonly requires invention and scale-up of highly …

Pushing nanomaterials up to the kilogram scale – An accelerated approach for synthesizing antimicrobial ZnO with high shear reactors, machine learning and high-throughput analysis

Novel materials are the backbone of major technological advances. However, the development and wide-scale introduction of new materials, such as nanomaterials, is limited by three main factors—the expense of experiments, inefficiency of synthesis …

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 …

Machine learning in chemical engineering: A perspective

Discussion of perspecitves for future interdisciplinary research and transformation of chemical engineering by identifying challenges and formulation problems for machine learning.

Insight to gene expression from promoter libraries with the machine learning workflow Exp2Ipynb

Metabolic engineering relies on modifying gene expression to regulate protein concentrations and reaction activities. The gene expression is controlled by the promoter sequence, and sequence libraries are used to scan expression activities and to …

Chemical data intelligence for sustainable chemistry

This study highlights new opportunities for optimal reaction route selection from large chemical databases brought about by the rapid digitalisation of chemical data. The chemical industry requires a transformation towards more sustainable practices, …

Designing production-optimal alternative fuels for conventional, flexible-fuel, and ultra-high efficiency engines

Road transportation needs to abandon fossil fuels. One promising alternative are renewable fuels for internal combustion engines. We consider three competing types of spark-ignition engines, i.e., conventional spark-ignition engines (CSIEs), flexible …

Deterministic global optimization with Gaussian processes embedded

Gaussian processes (Kriging) are interpolating data-driven models that are frequently applied in various disciplines. Often, Gaussian processes are trained on datasets and are subsequently embedded as surrogate models in optimization problems. These …

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, …