Supervised pretraining for material property prediction

Accurate prediction of material properties facilitates the discovery of novel materials with tailored functionalities. Deep learning models have recently shown superior accuracy and flexibility in capturing structure-property relationships. However, these models often rely on supervised learning, which requires large, well-annotated datasets—an expensive and time-consuming process. Self-supervised learning (SSL) offers a promising alternative by pretraining on large, unlabeled datasets to develop foundation models that can be fine-tuned for material property prediction. In this work, we propose supervised pretraining, where available class information serves as surrogate labels to guide learning, even when downstream tasks involve unrelated material properties. We evaluate this strategy on two state-of-the-art SSL models and introduce a novel framework for supervised pretraining. To further enhance representation learning, we propose a graph-based augmentation technique that injects noise to improve robustness without structurally deforming material graphs. The resulting foundation models are fine-tuned for six challenging material property predictions, achieving significant performance gains over baselines, ranging from 2% to 6.67% improvement in mean absolute error (MAE)—and establishing a new benchmark in material property prediction. This study represents the first exploration of supervised pertaining with surrogate labels in material property prediction, advancing methodology and application in the field. Accurate prediction of material properties, largely facilitated by machine learning, is crucial for discovering novel materials with tailored functionalities, yet traditional deep learning models require large annotated datasets. Here, the authors introduce a self-supervised pretraining approach using surrogate labels, achieving up to 6.67% improvement in prediction accuracy, thus setting a benchmark in material property predictions and enhancing methodological robustness.