Natural products are a diverse class of compounds with promising biological properties, such as high potency and excellent selectivity. However, they have different structural motifs than typical drug...

Data augmentation can alleviate the limitations of small molecular datasets for generative deep learning, by ‘artificially inflating’ the number of instances available for training. SMILES enumeration...

"How to evaluate de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer...

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Last year, a preprint gained notoriety, proposing that a k-nearest neighbour classifier is able to outperform large-language models using compressed text as input and normalised compression distance (...