2 code implementations • 10 Apr 2024 • Florian Sestak, Lisa Schneckenreiter, Johannes Brandstetter, Sepp Hochreiter, Andreas Mayr, Günter Klambauer
However, the performance of GNNs at binding site identification is still limited potentially due to the lack of dedicated nodes that model hidden geometric entities, such as binding pockets.
1 code implementation • 7 Mar 2024 • Lisa Schneckenreiter, Richard Freinschlag, Florian Sestak, Johannes Brandstetter, Günter Klambauer, Andreas Mayr
Graph neural networks (GNNs), and especially message-passing neural networks, excel in various domains such as physics, drug discovery, and molecular modeling.