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增强分子的几何表示,以等价向量-标量交互式传递信息的分子

Yusong Wang1,2, Tong Wang3, Shaoning Li1

  • 1Microsoft Research AI4Science, 100080, Beijing, China.

Nature communications
|January 5, 2024
PubMed
概括

ViSNet是一种新的等价图神经网络,通过高效地提取药物发现和分子动力学 (MD) 模拟的几何特征来增强分子建模. 这种方法可以在多个基准测试中实现最先进的性能,并降低计算成本.

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