Machine learning as a tool to design glasses with controlled dissolution for healthcare applications

The advancement of glass science has played a pivotal role in enhancing the quality and length of human life. However, with an ever-increasing demand for glasses in a variety of healthcare applications - especially with controlled degradation rates - it is becoming difficult to design new glass compositions using conventional approaches. For example, it is difficult, if not impossible, to design new gene-activation bioactive glasses, with controlled release of functional ions tailored for specific patient states, using trial-and-error based approaches. Notwithstanding, it is possible to design new glasses with controlled release of functional ions by using artificial intelligence-based methods, for example, supervised machine learning (ML). In this paper, we present an ensemble ML model for reliable prediction of time-and composition-dependent dissolution behavior of a wide variety of oxide glasses relevant for various biomedical applications. A comprehensive database, comprising of over 1300 data-records consolidated from original glass dissolution experiments, has been used for training and subsequent testing of prediction performance of the ML model. Results demonstrate that the ensemble ML model can predict chemical degradation behavior of glasses in aqueous solutions over a wide range of pH relevant for their usage in a human body where the environment can be highly acidic (for example, pH = 3), for example, due to secretion of citric acid by osteoclasts, or highly alkaline (pH approximate to 10) due to the release of alkali cations from bioactive glasses. Outcomes of this study can be leveraged to design glasses with controlled dissolution behavior in various biological environments. Statement of Significance In this paper, we present an ensemble machine learning (ML) model for prediction of dissolution behavior of a wide variety of oxide glasses relevant for various biomedical applications. The results demonstrate that the ML model can predict the chemical degradation behavior of glasses in aqueous solutions over a wide range of pH relevant for their usage in a human body where the environment can be highly acidic (for example, pH = 3), for example, due to secretion of citric acid by osteoclasts, or highly alkaline (pH approximate to 10) due to the release of alkali cations from bioactive glasses. Outcomes of this study can be leveraged to design new biomedical glasses with controlled (desired) dissolution behavior in various biological environments. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.