10 citations · 15 across the 6 of their papers we have counts for
3 papers · 1 filter
ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
Stefan Gugler, Max Eissler, Khaled Kahouli +1
Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalys…
Efficient Higher-order Subgraph Attribution via Message Passing
Ping Xiong, Thomas Schnake, Grégoire Montavon +2
Explaining graph neural networks (GNNs) has become more and more important recently. Higher-order interpretation schemes, such as GNN-LRP (layer-wise relevance propagation for GNN)…
Generative Pseudo-Force Fields for Molecular Generation
Stefaan Simon Pierre Hessmann, Khaled Kahouli, Stefan Gugler +4
Generating stable molecular conformations typically forces a tradeoff between the physical realism of energy-based relaxation and the sampling efficiency of data-driven generative…