Augmenting SLM prompts with a GNN expert's prediction, confidence, and an extracted important subgraph improves zero-shot toxicity/mutagenicity accuracy on MUTAG and Tox21, with gains up to 74% relative to SMILES-only prompts.
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Improving Molecular Property Prediction in Small Language Models Using Graph-based Tools
Augmenting SLM prompts with a GNN expert's prediction, confidence, and an extracted important subgraph improves zero-shot toxicity/mutagenicity accuracy on MUTAG and Tox21, with gains up to 74% relative to SMILES-only prompts.