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Tuan Tran1, Chinwe Ekenna1

  • 1Department of Computer Science, University at Albany, Albany, NY 12203, USA.

概括

本研究介绍了半监督机器学习模型,用于使用SMILES字符串预测分子性质. 该方法实现了最先进的性能,即使使用了用于药物发现的基于3D结构的新注意力机制.

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