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ReMINDER focuses on enhancing artificial intelligence in drug discovery by developing new molecular representation frameworks. By improving how chemical information is captured, the project aims to enable more effective AI models for predicting molecular activity and designing innovative bioactive compounds.
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 lead…
TECHNISCHE UNIVERSITEIT EINDHOVEN
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