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Drug-induced liver injury (DILI) is a major cause of drug development failure and post-marketing withdrawal. Accurate computational prediction of hepatotoxicity is hindered by complex biological mechanisms and scarce labeled toxicity data. Although pretrained molecular language models like ChemBERTa perform well in mol...
In the early stages of drug discovery, predicting drug-target affinity is a crucial task. Due to the vast scale of genomic and chemical spaces, traditional biological methods are time-consuming, labor-intensive, and resource-demanding. As a result, machine learning-based computational methods have emerged to narrow dow...
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