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...