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Related Articles from SNS
What Molecular Structure Cannot Tell Us: A Taxonomy of Explainability Gaps in GNN-Based Drug Toxicity Prediction
arXiv:2605.26183v2 Announce Type: replace-cross Abstract: Not all clinically relevant adverse effects are structurally inferable from molecular graphs - regardless of model quality or architectural complexity. This study introduces an operational taxonomy of the structural information limits that prevent structure-based toxicity prediction, independent of the learning algorithm employed. Graph Neural Networks (GNNs) have emerged as a natural approach for molecular toxicity prediction,...