no code implementations • 25 May 2023 • Jonas Teufel, Luca Torresi, Pascal Friederich
In this work, we extend artificial simulatability studies to the domain of graph neural networks.
1 code implementation • 23 Nov 2022 • Jonas Teufel, Luca Torresi, Patrick Reiser, Pascal Friederich
Unlike existing graph explainability methods, our network can produce node and edge attributional explanations along multiple channels, the number of which is independent of task specifications.
no code implementations • 5 Aug 2022 • Patrick Reiser, Marlen Neubert, André Eberhard, Luca Torresi, Chen Zhou, Chen Shao, Houssam Metni, Clint van Hoesel, Henrik Schopmans, Timo Sommer, Pascal Friederich
Machine learning plays an increasingly important role in many areas of chemistry and materials science, e. g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new materials.