A Machine Learning Method for Material Property Prediction: Example Polymer Compatibility

Abstract: Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer compatibility is chosen to demonstrate the effectiveness of our method. Specifically, we mine data from related literature to build a specific database and give a prediction based on the basic molecular structures of blending polymers and, as auxiliary, the blending composition. Our model obtains at least 75% accuracy on the dataset consisting of thousands of entries. We demonstrate that the relationship between structure and properties can be learned and simulated by machine learning method.