The NextAID (Neuro-explicit AI for Drug Discovery) project officially starts at Saarland University.
The process of discovering a drug follows a time-consuming and expensive pipeline that explores the chemical space of potential drugs today mainly based on wet-lab experiments and database searches. High expectations are placed on deep learning methods to simplify this process.
We believe that such neuro-explicit approaches are a key concept for substantial advances in drug discovery. Our research focuses on hybrid approaches where domain knowledge is integrated into neural learning models in various forms. This can significantly improve the generalization capabilities of neural models, allow extrapolation beyond training data, and thus need less data to learn from.