59 citations · 247 across the 12 of their papers we have counts for
3 papers · 1 filter
MEGAN: Multi-Explanation Graph Attention Network
Jonas Teufel, Luca Torresi, Patrick Reiser +1
We propose a multi-explanation graph attention network (MEGAN). Unlike existing graph explainability methods, our network can produce node and edge attributional explanations along…
Graph neural networks for materials science and chemistry
Patrick Reiser, Marlen Neubert, André Eberhard +8
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 n…
Charge Transfer Simulations using Hamiltonian Elements and Forces from Neural Networks
Philipp M. Dohmen, Mila Krämer, Patrick Reiser +3
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML…