Graph Machine Learning for Design of High-Octane Fuels. - Jan G. Rittig; Martin Ritzert; Artur M. Schweidtmann; Stefanie Winkler; Jana M. Weber; Philipp Morsch; K. Alexander Heufer; Martin Grohe; Alexander Mitsos; Manuel Dahmen (CoRR, 2022)

Graph neural networks for the prediction of molecular structure-property relationships. - Jan G. Rittig; Qinghe Gao; Manuel Dahmen; Alexander Mitsos; Artur M. Schweidtmann (CoRR, 2022)

Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient Prediction. - Jan G. Rittig; Kobi C. Felton; Alexei A. Lapkin; Alexander Mitsos (CoRR, 2023)

Software for "Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction". - Artur M. Schweidtmann; Jan G. Rittig; Jana M. Weber; Martin Grohe; Manuel Dahmen; Kai Leonhard; Alexander Mitsos (Zenodo, 2023)

Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids. - Jan G. Rittig; Karim Ben Hicham; Artur M. Schweidtmann; Manuel Dahmen; Alexander Mitsos (Comput. Chem. Eng., 2023)

Physical pooling functions in graph neural networks for molecular property prediction. - Artur M. Schweidtmann; Jan G. Rittig; Jana M. Weber; Martin Grohe; Manuel Dahmen; Kai Leonhard; Alexander Mitsos (Comput. Chem. Eng., 2023)

Graph Neural Networks for Surfactant Multi-Property Prediction. - Christoforos Brozos; Jan G. Rittig; Sandip Bhattacharya; Elie Akanny; Christina Kohlmann; Alexander Mitsos (CoRR, 2024)

Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks. - Christoforos Brozos; Jan G. Rittig; Sandip Bhattacharya; Elie Akanny; Christina Kohlmann; Alexander Mitsos (CoRR, 2024)

Thermodynamics-Consistent Graph Neural Networks. - Jan G. Rittig; Alexander Mitsos (CoRR, 2024)

GraphXForm: Graph transformer for computer-aided molecular design with application to extraction. - Jonathan Pirnay; Jan G. Rittig; Alexander B. Wolf; Martin Grohe; Jakob Burger; Alexander Mitsos; Dominik G. Grimm (CoRR, 2024)

Predicting the temperature-dependent CMC of surfactant mixtures with graph neural networks. - Christoforos Brozos; Jan G. Rittig; Elie Akanny; Sandip Bhattacharya; Christina Kohlmann; Alexander Mitsos (Comput. Chem. Eng., 2025)

Exploring data augmentation: Multi-task methods for molecular property prediction. - Muhammad bin Javaid; Timo Gervens; Alexander Mitsos; Martin Grohe; Jan G. Rittig (Comput. Chem. Eng., 2025)

Federated Learning from Molecules to Processes: A Perspective. - Jan G. Rittig; Clemens Kortmann (CoRR, 2025)