59 citations · 247 across the 12 of their papers we have counts for
4 papers · 1 filter
Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides
Marlen Neubert, Patrick Reiser, Frauke Gräter +1
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely…
Connectivity Optimized Nested Graph Networks for Crystal Structures
Robin Ruff, Patrick Reiser, Jan Stühmer +1
Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (…
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…
Implementing graph neural networks with TensorFlow-Keras
Patrick Reiser, Andre Eberhard, Pascal Friederich
Graph neural networks are a versatile machine learning architecture that received a lot of attention recently. In this technical report, we present an implementation of convolution…