论文标题

预测具有低复杂性神经网络以及物理和化学描述符的氧化物玻璃特性

Predicting Oxide Glass Properties with Low Complexity Neural Network and Physical and Chemical Descriptors

论文作者

Bishnoi, Suresh, Badge, Skyler, Jayadeva, Krishnan, N. M. Anoop

论文摘要

由于其无序结构,眼镜在预测组成 - 特性关系方面提出了一个独特的挑战。最近,已经尝试使用机器学习技术预测玻璃性能。但是,这些技术具有局限性,即(i)预测仅限于原始数据集中存在的组件,并且(ii)由于该区域的稀疏数据,对属性的极端值,新材料发现的重要区域的预测并不是很可靠的。为了应对这些挑战,在这里我们提出了低复杂性神经网络(LCNN),该神经网络(LCNN)在预测氧化物玻璃的性质方面提供了改善的性能。此外,我们将LCNN与物理和化学描述符相结合,允许开发通用模型,这些模型可以为训练集以外的组件提供预测。通过在玻璃组件的大型数据集(〜50000)上进行培训,我们显示LCNN的表现优于XGBoost等最先进的算法。此外,我们还使用沉重的加性解释来解释LCNN模型,以了解描述符在管理属性中所起的作用的见解。最后,我们通过预测原始训练集中不存在的新组件的眼镜的性能来证明LCNN模型的普遍性。总体而言,目前的方法为加速新的玻璃成分的发现提供了一个有希望的方向。

Due to their disordered structure, glasses present a unique challenge in predicting the composition-property relationships. Recently, several attempts have been made to predict the glass properties using machine learning techniques. However, these techniques have the limitations, namely, (i) predictions are limited to the components that are present in the original dataset, and (ii) predictions towards the extreme values of the properties, important regions for new materials discovery, are not very reliable due to the sparse datapoints in this region. To address these challenges, here we present a low complexity neural network (LCNN) that provides improved performance in predicting the properties of oxide glasses. In addition, we combine the LCNN with physical and chemical descriptors that allow the development of universal models that can provide predictions for components beyond the training set. By training on a large dataset (~50000) of glass components, we show the LCNN outperforms state-of-the-art algorithms such as XGBoost. In addition, we interpret the LCNN models using Shapely additive explanations to gain insights into the role played by the descriptors in governing the property. Finally, we demonstrate the universality of the LCNN models by predicting the properties for glasses with new components that were not present in the original training set. Altogether, the present approach provides a promising direction towards accelerated discovery of novel glass compositions.

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