Physics-Guided Dual Self-Supervised Learning for Structure-Based Material Property Prediction.

Deep learning models have been widely used for high-performance material property prediction. However, training such models usually requires a large amount of labeled data, which are usually unavailable. Self-supervised learning (SSL) methods have been proposed to address this data scarcity issue. Herein, we present DSSL, a physics-guided dual SSL framework, for graph neural network-based material property prediction, which combines node masking-based generative SSL with atomic coordinate perturbation-based contrastive SSL strategies to capture local and global information about input crystals. Moreover, we achieve physics-guided pretraining by using the macroproperty (e.g., elasticity)-related microproperty prediction of atomic stiffness as an additional pretext task. We pretrain our DSSL model on the Materials Project database and fine-tune it with 10 material property data sets. The experimental results demonstrate that teaching neural networks some physics using the SSL strategy can afford ≤26.89% performance improvement compared to that of the baseline models.