Graph neural networks have proved useful in modelling proteins and their ligand interactions, but it is not clear whether the patterns they identify have biological relevance or whether interactions are merely memorized. Mastropietro et al. use a Shapley value-based method to identify important edges in protein interaction graphs, enabling explanatory analysis of the model mechanisms.
- Andrea Mastropietro
- Giuseppe Pasculli
- Jürgen Bajorath
