.

Anchen Li1, Elena Casiraghi1,2,3,4, Juho Rousu1

  • 1Department of Computer Science, Aalto University, Espoo, 02150, Finland.

PubMed
概括

这项研究引入了一个新的反应增强图形学习 (RXGL) 框架,用于分子表示学习 (MRL). RXGL有效地整合了化学反应领域的知识,以改善分子建模和下游任务性能.

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