Predicting chemical ecotoxicity by learning latent space chemical representations.

ABSTRACT: In silico prediction of chemical ecotoxicity (HC₅₀) represents an important complement to improve in vivo and in vitro toxicological assessment of manufactured chemicals. Recent application of machine learning models to predict chemical HC₅₀ yields variable prediction performance that depends on effectively learning chemical representations from high-dimension data. To improve HC₅₀ prediction performance, we developed an autoencoder model by learning latent space chemical embeddings. This novel approach achieved state-of-the-art prediction performance of HC₅₀ with R² of 0.668 ± 0.003 and mean absolute error (MAE) of 0.572 ± 0.001, and outperformed other dimension reduction methods including principal component analysis (PCA) (R^2</

SUBMITTER: Gao F 

PROVIDER: S-EPMC9044254 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature