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  **MolScreen** is a Graph Isomorphism Network with Edge features (GINEConv) trained on the Tox21 dataset for multi-task molecular toxicity prediction. It combines GNN-based predictions with gradient-based atom attribution and LLM-generated triage notes to make toxicity screening interpretable and actionable.
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- Developed by Veer Goradia. Accepted to **NeurIPS 2026 AIDaR Workshop** (Paris, December 2026).
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  ## Model Description
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  **MolScreen** is a Graph Isomorphism Network with Edge features (GINEConv) trained on the Tox21 dataset for multi-task molecular toxicity prediction. It combines GNN-based predictions with gradient-based atom attribution and LLM-generated triage notes to make toxicity screening interpretable and actionable.
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+ Developed by Veer Goradia.
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  ## Model Description
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