3 papers
cs.LG2025
GEDAN: Learning the Edit Costs for Graph Edit Distance
Francesco Leonardi, Markus Orsi, Jean-Louis Reymond +1
Graph Edit Distance (GED) is defined as the minimum cost transformation of one graph into another and is a widely adopted metric for measuring the dissimilarity between graphs. The…
physics.chem-ph2020
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks
Philippe Schwaller, Daniel Probst, Alain C. Vaucher +4
Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of complex concepts and e…
cs.HC2019
Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees
Daniel Probst, Jean-Louis Reymond
The chemical sciences are producing an unprecedented amount of large, high-dimensional data sets containing chemical structures and associated properties. However, there are curren…