论文标题

VESCNET:用于预测易碎率指数和粘度温度依赖性的神经网络

ViscNet: Neural network for predicting the fragility index and the temperature-dependency of viscosity

论文作者

Cassar, Daniel R.

论文摘要

粘度($η$)是无序物质最重要的特性之一。粘度的温度依赖性用于调整从融化到退火的过程变量,以进行玻璃制造。这项工作的目的是开发一个能够预测$η(t)$氧化物液体的机器学习模型。 NN没有预测粘度本身,而是预测了Myega粘度方程的参数:液体的脆性指数,玻璃过渡温度和渐近粘度。使用这些参数,可以在任何感兴趣的温度下计算$η$,并具有良好的外推能力固有的外推能力。数据集是从Sciglass数据库中收集的;仅选择了高粘度区域和低粘度区域中具有足够数据点的氧化物液体,从而产生了最终数据集,其中包含847个不同液体的17,584个数据点。从液体的化学成分中设计了约600个功能,并使用特征选择方案选择了其中35个功能。使用随机搜索和贝叶斯策略在一组实验中进行了NN的高参数(HP)调整,其中总共测试了700 hp集合。最成功的HP组使用10倍的交叉验证进一步测试,并选择了平均验证损失最低的验证套件作为最佳组合。最终训练的NN通过85个液体的测试数据集进行了测试,其组合物与用于训练和验证NN的液体不同。测试数据集预测的$ r^2 $为0.97。这项工作介绍了三个优点:该模型可以预测粘度以及液体的玻璃过渡温度和脆弱指数;该模型的设计和训练着专注于外推;最后,该模型可作为在GPL3下许可的免费和开源软件。

Viscosity ($η$) is one of the most important properties of disordered matter. The temperature-dependence of viscosity is used to adjust process variables for glass-making, from melting to annealing. The aim of this work was to develop a physics-informed machine learning model capable of predicting $η(T)$ of oxide liquids. Instead of predicting the viscosity itself, the NN predicts the parameters of the MYEGA viscosity equation: the liquid's fragility index, the glass transition temperature, and the asymptotic viscosity. With these parameters, $η$ can be computed at any temperature of interest, with the advantage of good extrapolation capabilities inherent to the MYEGA equation. The dataset was collected from the SciGlass database; only oxide liquids with enough data points in the high and low viscosity regions were selected, resulting in a final dataset with 17,584 data points containing 847 different liquids. About 600 features were engineered from the liquids' chemical composition and 35 of these features were selected using a feature selection protocol. The hyperparameter (HP) tuning of the NN was performed in a set of experiments using both random search and Bayesian strategies, where a total of 700 HP sets were tested. The most successful HP sets were further tested using 10-fold cross-validation, and the one with the lowest average validation loss was selected as the best set. The final trained NN was tested with a test dataset of 85 liquids with different compositions than those used for training and validating the NN. The $R^2$ for the test dataset's prediction was 0.97. This work introduces three advantages: the model can predict viscosity as well as the liquids' glass transition temperature and fragility index; the model is designed and trained with a focus on extrapolation; finally, the model is available as free and open-source software licensed under the GPL3.

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