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MPCD:一个多任务图形变压器,通过整合共同和域知识来进行分子性质预测

Xixi Yang1, Yanjing Duan2, Zhixiang Cheng1

  • 1College of Computer Science and Electronic Engineering, Hunan University, Changsha 410086, Hunan, China.

Journal of medicinal chemistry
|December 2, 2024
PubMed
概括

这项研究介绍了MPCD,这是一种用于分子性质预测的新型深度学习方法. MPCD将预训与下游任务协调一致,使用领域知识,提高ADMET和物理化学性质的准确性.

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