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cs.LG2026
WOMBAT: Whitebox Oracle for Molecular Benchmarking and Attribution Testing
Dominik Matuszek, Bartosz Zieliński, Tomasz Danel +1
When a graph neural network (GNN) explainer produces an unexpected attribution on a molecule, the attribution alone cannot reveal whether the explainer has failed or the model has…
cs.LG2026
PhAME: Phenotype-Aware Molecular Editing via Latent Diffusion
Łukasz Janisiów, Sebastian Musiał, Bartosz Zieliński +2
Small-molecule drug discovery requires simultaneous optimization of numerous properties of candidate molecules. These properties can be investigated through the analysis of high-di…