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Jun, 2023
材料科学优化晶体学图形生成
Optimized Crystallographic Graph Generation for Material Science
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Astrid Klipfel, Yaël Frégier, Adlane Sayede, Zied Bouraoui
TL;DR
本研究提出了一种有效的工具,通过GPU优化,生成具有周期性结构的截断图和k近邻图,并提供了一个Pytorch兼容的框架,能够实时进行神经网络结构的培训。
Abstract
graph neural networks
are widely used in machine learning applied to chemistry, and in particular for
material science discovery
. For
crystalline
→