SMILESGNN: interpretable clinical toxicity prediction with a 0.4M-parameter model
A 0.4M-parameter multimodal model combines SMILES transformers and GATv2 graphs via cross-attention, reaching AUC-ROC 0.987 and F1 0.906 on ClinTox. The ChemBERTa-2-backed variant posts a mean AUC-ROC of 0.750 on Tox21, comparable to larger baselines...