Chemical representation learning for toxicity prediction
Jannis Born, Greta Markert, Nikita Janakarajan, Talia B. Kimber, Andrea Volkamer, María Rodríguez Martínez, Matteo Manica · Digital Discovery · 2023
A chemical language model for molecular property prediction: it outperforms prior art, is validated on a large, proprietary toxicity dataset, reveals cytotoxic motifs through attention & uses two uncertainty techniques to improve model reliability.