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机器学习在分子性质和化学反应结果预测方面的最新应用

Shilpa Shilpa1, Gargee Kashyap1, Raghavan B Sunoj1,2

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

The journal of physical chemistry. A
|September 28, 2023
PubMed
概括

机器学习 (ML) 推进了分子性质预测 (MPP) 和化学反应预测 (CRP) 的预测化学. 机器学习模型,从随机森林到图形神经网络,在加速分子设计和药物发现方面显示出巨大的前景.

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