In this work, we develop a new model (MT-CGCNN) by integrating CGCNN with transfer learning based on multi-task (MT) learning. We demonstrate the effectiveness of MT-CGCNN by simultaneous prediction of various material properties such as Formation Energy, Band Gap and Fermi Energy for a wide range of inorganic crystals (46774 materials). MT-CGCNN is able to reduce the test error when employed on correlated properties by upto 8%. The model prediction has lower test error compared to CGCNN, even when the training data is reduced by 10%. We also demonstrate our model's better performance through prediction of end user scenario related to metal/non-metal classification. These results encourage further development of machine learning approaches which leverage multi-task learning to address the aforementioned challenges in the discovery of new materials. We make MT-CGCNN's source code available to encourage reproducible research.
Sanyal, Soumya, et al. "MT-CGCNN: Integrating crystal graph convolutional neural network with multitask learning for material property prediction." arXiv preprint arXiv:1811.05660 (2018).
Multitask Learning, Graph Convolutional Neural Network, Material Property Prediction,
Curator: qinyang