Co‐model for chemical toxicity prediction based on multi‐task deep learning

Abstract The toxicity of compounds is closely related to the effectiveness and safety of drug development, and accurately predicting the toxicity of compounds is one of the most challenging tasks in medicinal chemistry and pharmacology. In this paper, we construct three types of models for single and multi‐tasking based on 2D and 3D descriptors, fingerprints and molecular graphs, and then validate the models with benchmark tests on the Tox21 data challenge. We found that due to the information sharing mechanism of multi‐task learning, it could address the imbalance problem of the Tox21 data sets to some extent, and the prediction performance of the multi‐task was significantly improved compared with the single task in general. Given the complement of the different molecular representations and modeling algorithms, we attempted to integrate them into a robust Co‐Model. Our Co‐Model performs well in various evaluation metrics on the test set and also achieves significant performance improvement compared to other models in the literature, which clearly demonstrates its superior predictive power and robustness.