ERC Starting Grant · 2022
Revolutionizing AI in drug discovery via innovative molecular representation paradigms
Artificial intelligence (AI) in the form of deep learning is driving unprecedented progress in numerous fields, e.g., for protein structure prediction and organic reaction planning. In drug discovery and chemical biology, such progress is an “evolution” rather than a revolution: several tasks still await to be solved by AI, e.g., accurate structure-activity and activity-cliff prediction, and design of structurally innovative chemical matter. Increasingly complex deep learning approaches are leading to progressively smaller gains in model capabilities, calling for a revolution in AI for drug discovery. The springboard for this project is a striking observation: while novel deep learning…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.