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Schweidtmann, A.M. (author), Rittig, J. (author), Weber, J.M. (author), Grohe, Martin (author), Dahmen, Manuel (author), Leonhard, Kai (author), Mitsos, Alexander (author)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...journal article 2023
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Fleitmann, Lorenz (author), Ackermann, Philipp (author), Schilling, Johannes (author), Kleinekorte, Johanna (author), Rittig, J. (author), vom Lehn, Florian (author), Schweidtmann, A.M. (author), Pitsch, Heinz (author), Leonhard, Kai (author)Co-design of alternative fuels and future spark-ignition (SI) engines allows very high engine efficiencies to be achieved. To tailor the fuel’s molecular structure to the needs of SI engines with very high compression ratios, computer-aided molecular design (CAMD) of renewable fuels has received considerable attention over the past decade. To...journal article 2023