Buscar recursos académicos

Abstract Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is con...

Abstract Generative artificial intelligence is reshaping how researchers discover protein-binding compounds and develop them into drug candidates. Unlike traditional methods that screen existing molecules, structure-base...

Abstract Generative deep learning models have demonstrated significant potential in designing drug-like molecules. However, medicinal chemistry typically requires generating analogues that combine structural similarity w...