GCLmf: A Novel Molecular Graph Contrastive Learning Framework Based on Hard Negatives and Application in Toxicity Prediction

In silico methods for prediction of chemical toxicity can decrease the cost and increase the efficiency in the early stage of drug discovery. However, due to low accessibility of sufficient and reliable toxicity data, constructing robust and accurate prediction models is challenging. Contrastive lea...

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Veröffentlicht in:Molecular informatics 2025-01, Vol.44 (1), p.e202400169
Hauptverfasser: Yu, Xinxin, Chen, Yuanting, Chen, Long, Li, Weihua, Wang, Yuhao, Tang, Yun, Liu, Guixia
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Sprache:eng
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