图形转换器-IR:图形转换器使用高度专业化的注意力预测实验性IR光谱

Cailum M K Stienstra1, Liam Hebert2, Patrick Thomas1

  • 1Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

概括

图形神经网络变压器Graphormer-IR能够准确地预测来自分子结构的红外光谱. 这种人工智能模型超越了现有的方法,为实验化学提供了更快的计算反.

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