J.M. Weber
22 records found
1
Authored
Large chemical reaction data sets often suffer from incompleteness, such as missing molecules or stoichiometric information. Incomplete chemical reaction equations currently hinder us to perform automated mass balances across large sets of chemical reactions. In this work, we ...
The estimation of polymer properties is of crucial importance in many domains such as energy, healthcare, and packaging. Recently, graph neural networks (GNNs) have shown promising results for the prediction of polymer properties based on supervised learning. However, the trai ...
ChatGPT is a powerful language model from OpenAI that is arguably able to comprehend and generate text. ChatGPT is expected to greatly impact society, research, and education. An essential step to understand ChatGPT’s expected impact is to study its domain-specific answering c ...
Designing a simple, yet representative reaction network for subsequent micro-kinetic analysis is important for limiting the cost of evaluation and ensuring model solvability. This is currently achieved by employing sensitivity analysis over a comprehensive reaction network (CR ...
ERnet
A tool for the semantic segmentation and quantitative analysis of endoplasmic reticulum topology
The ability to quantify structural changes of the endoplasmic reticulum (ER) is crucial for understanding the structure and function of this organelle. However, the rapid movement and complex topology of ER networks make this challenging. Here, we construct a state-of-the-art ...
Graph neural networks (GNNs) are emerging in chemical engineering for the end-to-end learning of physicochemical properties based on molecular graphs. A key element of GNNs is the pooling function which combines atom feature vectors into molecular fingerprints. Most previous w ...
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 ...