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 …

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, …

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 …

Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis

Rational solvent selection remains a significant challenge in process development. Here we describe a hybrid mechanistic-machine learning approach, geared towards automated process development workflow. A library of 459 solvents was used, for which …

Deterministic global optimization with artificial neural networks embedded

Artificial neural networks are used in various applications for data-driven black-box modeling and subsequent optimization. Herein, we present an efficient method for deterministic global optimization of optimization problems with artificial neural …

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 …

Dynamic modeling and optimization of sustainable algal production with uncertainty using multivariate Gaussian processes

Dynamic modeling is an important tool to gain better understanding of complex bioprocesses and to determine optimal operating conditions for process control. Currently, two modeling methodologies have been applied to biosystems: kinetic modeling, …