#graph neural networks
Oct 2026
Unified Multitask Model for Aquatic Toxicity Prediction across Organism Groups and Effect End Points: A Comparison of Molecular Representations
Abstract Computational prediction of aquatic toxicity provides a rapid and cost-efficient alternative to resource-intensive in vivo ecotoxicological testing. However, most existing models adopt a fragmented modeling strategy, developing separate models for each organism group and toxicity end point. Such task-specific...
Xiushan Wu, Baochuan Hu, Dongliang Chen et al.
· Journal of Chemical Informat... · 0 citations