Use of graphs to represent molecular crystals has become popular in recent years as they provide a natural translation from atoms and bonds to nodes and edges. Graphs capture structure, while remaining invariant to the symmetries that crystals display. Several works in property prediction, including those with state-of-the-art results, make use of the Crystal Graph. The present work offers a graph based on Point-wise Distance Distributions which retains symmetrical invariance, decreases computational load, and yields similar or better prediction accuracy on both experimental and simulated crystals.

翻译：近年来,利用图形来代表分子晶体的现象越来越普遍,因为这些图形提供了从原子和链接到节点和边缘的自然转化。图表捕捉结构,虽然仍然与晶体显示的对称不相容。一些财产预测工作,包括具有最新结果的预测工作,利用晶体图。目前的工作提供了一个基于点对称距离分布的图表,这些分布保留了对称的变量,减少了计算负荷,并在实验和模拟晶体上产生类似或更好的预测准确性。