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...

Efficient Bayesian Uncertainty Estimation for nnU-Net

The self-configuring nnU-Net has achieved leading performance in a large range of medical image segmentation challenges. It is widely considered as the model of choice and a strong baseline for medical image segmentation. However, despite its extraordinary performance, nnU-Net does not supply a measure of uncertainty to indicate its possible...

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.,...

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 ...

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, eliminating its dependencies on fossil fuels and limiting its impact on the environment....

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 methods and complexity of scale-up. Reaching the kilogram scale is a hurdle that takes years of...

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...