Chemical hazards from the tip of the iceberg

Abstract: Environmental hazard assessments are reliant on toxicity data that cover multiple organism groups. Generating experimental toxicity data is, however, resource-intensive and time-consuming. Computational methods are fast and cost-efficient alternatives, but the low accuracy and narrow applicability domains have made their adaptation slow. In this presentation, we will learn the basics of chemical hazard assessment, talk briefly about cheminformatics, and finally build intuition for why transformers are suitable models for capturing the complex chemical and biological interactions necessary for accurate toxicity prediction. Finally, we will look at some results from our recent publication, demonstrating how transformers capture toxicity-specific features directly from the chemical structures themselves.

Mathematics

Audience: general audience

( paper )

Gothenburg PhD seminar

Series comments: Rooms and times may vary, please check the latest update. In-person only.