Physical pooling functions in graph neural networks for molecular property prediction

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 works use a standard pooling function to predict a variety of...

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...