Mechanistically Interpretable Toxicity Prediction Through Multimodal Integration of Structure and Transcriptomics
Guillaume Cattebeke, Anne-Sofie Vermeersch, Davie Cappoen, Dieter L. D. Deforce, Filip Van Nieuwerburgh
The paper develops a multimodal model integrating chemical structure and transcriptomics to predict toxicity, achieving robust performance across multiple assays and providing mechanistic insights.
bioRxiv · Nov 14, 2025 · PreprintBioinformatics