Graph machine learning for design of high‐octane fuels
Rittig, Jan G., Ritzert, Martin, Schweidtmann, Artur M., Winkler, Stefanie, Weber, Jana M., Morsch, Philipp, Heufer, Karl Alexander, Grohe, Martin, Mitsos, Alexander, Dahmen, Manuel
Published in AIChE journal (01.04.2023)
Published in AIChE journal (01.04.2023)
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Journal Article
Graph Neural Networks for Prediction of Fuel Ignition Quality
Schweidtmann, Artur M, Rittig, Jan G, König, Andrea, Grohe, Martin, Mitsos, Alexander, Dahmen, Manuel
Published in Energy & fuels (17.09.2020)
Published in Energy & fuels (17.09.2020)
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Journal Article
Gibbs-Duhem-informed neural networks for binary activity coefficient prediction
Rittig, Jan G, Felton, Kobi C, Lapkin, Alexei A, Mitsos, Alexander
Published in Digital discovery (04.12.2023)
Published in Digital discovery (04.12.2023)
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Journal Article
Designing production-optimal alternative fuels for conventional, flexible-fuel, and ultra-high efficiency engines
König, Andrea, Siska, Maximilian, Schweidtmann, Artur M., Rittig, Jan G., Viell, Jörn, Mitsos, Alexander, Dahmen, Manuel
Published in Chemical engineering science (29.06.2021)
Published in Chemical engineering science (29.06.2021)
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Journal Article
ML-SAFT: A machine learning framework for PCP-SAFT parameter prediction
Felton, Kobi C., Raßpe-Lange, Lukas, Rittig, Jan G., Leonhard, Kai, Mitsos, Alexander, Meyer-Kirschner, Julian, Knösche, Carsten, Lapkin, Alexei A.
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.07.2024)
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.07.2024)
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Journal Article
Fuel Ignition Delay Maps for Molecularly Controlled Combustion
Neumann, Marcel, Rittig, Jan G., Letaief, Ahmed Ben, Honecker, Christian, Ackermann, Philipp, Mitsos, Alexander, Dahmen, Manuel, Pischinger, Stefan
Published in Energy & fuels (18.07.2024)
Published in Energy & fuels (18.07.2024)
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Journal Article
Molecular Design of Fuels for Maximum Spark-Ignition Engine Efficiency by Combining Predictive Thermodynamics and Machine Learning
Fleitmann, Lorenz, Ackermann, Philipp, Schilling, Johannes, Kleinekorte, Johanna, Rittig, Jan G., vom Lehn, Florian, Schweidtmann, Artur M., Pitsch, Heinz, Leonhard, Kai, Mitsos, Alexander, Bardow, André, Dahmen, Manuel
Published in Energy & fuels (02.02.2023)
Published in Energy & fuels (02.02.2023)
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Journal Article
Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks
Brozos, Christoforos, Rittig, Jan G, Bhattacharya, Sandip, Akanny, Elie, Kohlmann, Christina, Mitsos, Alexander
Published in arXiv.org (06.03.2024)
Published in arXiv.org (06.03.2024)
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Paper
Journal Article
Graph Neural Networks for Surfactant Multi-Property Prediction
Brozos, Christoforos, Rittig, Jan G, Bhattacharya, Sandip, Akanny, Elie, Kohlmann, Christina, Mitsos, Alexander
Published in arXiv.org (03.01.2024)
Published in arXiv.org (03.01.2024)
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Paper
Journal Article
Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient Prediction
Rittig, Jan G, Felton, Kobi C, Lapkin, Alexei A, Mitsos, Alexander
Published in arXiv.org (14.09.2023)
Published in arXiv.org (14.09.2023)
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Paper
Journal Article
Graph neural networks for the prediction of molecular structure-property relationships
Rittig, Jan G, Gao, Qinghe, Dahmen, Manuel, Mitsos, Alexander, Schweidtmann, Artur M
Year of Publication 25.07.2022
Year of Publication 25.07.2022
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Journal Article
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction
Schweidtmann, Artur M, Rittig, Jan G, Weber, Jana M, Grohe, Martin, Dahmen, Manuel, Leonhard, Kai, Mitsos, Alexander
Year of Publication 27.07.2022
Year of Publication 27.07.2022
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Journal Article
Graph Machine Learning for Design of High-Octane Fuels
Rittig, Jan G, Ritzert, Martin, Schweidtmann, Artur M, Winkler, Stefanie, Weber, Jana M, Morsch, Philipp, Heufer, K Alexander, Grohe, Martin, Mitsos, Alexander, Dahmen, Manuel
Published in arXiv.org (14.10.2022)
Published in arXiv.org (14.10.2022)
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Journal Article