Predicting the dissolution kinetics of silicate glasses using machine learning

Predicting the dissolution rates of silicate glasses in aqueous conditions is a complex task as the underlying mechanism(s) remain poorly understood and the dissolution kinetics can depend on a large number of intrinsic and extrinsic factors. Here, we assess the potential of data-driven models based on machine learning to predict the dissolution rates of various aluminosilicate glasses exposed to a wide range of solution pH values, from acidic to caustic conditions. Four classes of machine learning methods are investigated, namely, linear regression, support vector machine regression, random forest, and artificial neural network. We observe that, although linear methods all fail to describe the dissolution kinetics, the artificial neural network approach offers excellent predictions, thanks to its inherent ability to handle non-linear data. Overall, we suggest that a more extensive use of machine learning approaches could significantly accelerate the design of novel glasses with tailored properties

Temporal Feature Selection with Symbolic Regression

Building and discovering useful features when constructing machine learning models is the central task for the machine learning practitioner. Good features are useful not only in increasing the predictive power of a model but also in illuminating the underlying drivers of a target variable. In this research we propose a novel feature learning technique in which Symbolic regression is endowed with a ``Range Terminal\u27\u27 that allows it to explore functions of the aggregate of variables over time. We test the Range Terminal on a synthetic data set and a real world data in which we predict seasonal greenness using satellite derived temperature and snow data over a portion of the Arctic. On the synthetic data set we find Symbolic regression with the Range Terminal outperforms standard Symbolic regression and Lasso regression. On the Arctic data set we find it outperforms standard Symbolic regression, fails to beat the Lasso regression, but finds useful features describing the interaction between Land Surface Temperature, Snow, and seasonal vegetative growth in the Arctic

Using the Mean Absolute Percentage Error for Regression Models

We study in this paper the consequences of using the Mean Absolute Percentage Error (MAPE) as a measure of quality for regression models. We show that finding the best model under the MAPE is equivalent to doing weighted Mean Absolute Error (MAE) regression. We show that universal consistency of Empirical Risk Minimization remains possible using the MAPE instead of the MAE.Comment: European Symposium on Artificial Neural Networks, Computational Intelligence and Machine Learning (ESANN), Apr 2015, Bruges, Belgium. 2015, Proceedings of the 23-th European Symposium on Artificial Neural Networks, Computational Intelligence and Machine Learning (ESANN 2015