428 citations · 1.3k across the 8 of their papers we have counts for
3 papers · 1 filter
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules
Johannes Gasteiger, Shankari Giri, Johannes T. Margraf +1
Many important tasks in chemistry revolve around molecules during reactions. This requires predictions far from the equilibrium, while most recent work in machine learning for mole…
Efficient Robustness Certificates for Discrete Data: Sparsity-Aware Randomized Smoothing for Graphs, Images and More
Aleksandar Bojchevski, Johannes Gasteiger, Stephan Günnemann
Existing techniques for certifying the robustness of models for discrete data either work only for a small class of models or are general at the expense of efficiency or tightness.…
Directional Message Passing for Molecular Graphs
Johannes Gasteiger, Janek Groß, Stephan Günnemann
Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the d…