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Batch active learning for ligand discovery requires a recurring decision about whether to exploit high predicted affinity, reduce model uncertainty, or broaden chemical coverage. We test whether a language model can make this strategy-level decision while candidate ranking and label revelation remain controlled by a de...
Molecular structures are abundant, but measured properties are scarce and scattered across assays that each cover different compounds. Most molecular pretraining pipelines use only the structures, moving directly from self-supervision to endpoint-specific fine-tuning and leaving large, sparsely labelled bioactivity dat...
Overall, the paper presents AI as a rapidly developing technology with significant potential to support innovation and transformation across diverse industries while emphasizing the need for secure, transparent, responsible, and human-centred implementation.
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