Machine Learning for Toxicity Prediction in Low-Sample Molecular Classes
Carlos Barajas, Laura J. Dunphy, Luke C. Mullany, Olivia N. Tiburzi, Evan Lloyd
The paper proposes a framework to improve toxicity prediction for small molecular classes by fine-tuning a general model on class-specific data, outperforming classical methods and the EPA TEST tool.
bioRxiv · Sep 18, 2026 · PreprintBiochemistry