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Author

Zhanting Yang

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#graph neural networks Dataset Open access Sep 2026

Data and models for leakage-controlled PFAS bioactivity prediction with chemical-space-aware routing

Code, decontaminated data, and model weights for the manuscript "Chemical-space-aware routing enhances PFAS toxicity prediction: large-scale pretraining, conditional fine-tuning, and leakage control". The archive contains the complete pipeline for training and evaluating multi-task graph neural networks (Chemprop D-MPN...

Zhanting Yang · 0 citations
#graph neural networks Dataset Open access Sep 2026

Data and models for leakage-controlled PFAS bioactivity prediction with chemical-space-aware routing

Code, decontaminated data, and model weights for the manuscript "Chemical-space-aware routing enhances PFAS toxicity prediction: large-scale pretraining, conditional fine-tuning, and leakage control". The archive contains the complete pipeline for training and evaluating multi-task graph neural networks (Chemprop D-MPN...

Zhanting Yang · 0 citations

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