8 citations · 14 across the 4 of their papers we have counts for
3 papers · 1 filter
Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design
Lisa Schneckenreiter, Sohvi Luukkonen, Lukas Friedrich +2
Structure-based and ligand-based computational drug design have traditionally relied on disjoint data sources and modeling assumptions, limiting their joint use at scale. In this w…
VN-EGNN: E(3)-Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification
Florian Sestak, Lisa Schneckenreiter, Johannes Brandstetter +3
Being able to identify regions within or around proteins, to which ligands can potentially bind, is an essential step to develop new drugs. Binding site identification methods can…
GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks
Lisa Schneckenreiter, Richard Freinschlag, Florian Sestak +3
Graph neural networks (GNNs), and especially message-passing neural networks, excel in various domains such as physics, drug discovery, and molecular modeling. The expressivity of…