Structure-aware Protein Self-supervised Learning
This work addresses the need for better protein representation learning in bioinformatics by incorporating structural data, though it is incremental as it builds on existing self-supervised and language model techniques.
The authors tackled the problem of insufficient protein structural information in existing self-supervised learning methods by proposing a novel structure-aware approach that integrates graph neural networks with protein language models, achieving improved performance on downstream tasks.
Protein representation learning methods have shown great potential to yield useful representation for many downstream tasks, especially on protein classification. Moreover, a few recent studies have shown great promise in addressing insufficient labels of proteins with self-supervised learning methods. However, existing protein language models are usually pretrained on protein sequences without considering the important protein structural information. To this end, we propose a novel structure-aware protein self-supervised learning method to effectively capture structural information of proteins. In particular, a well-designed graph neural network (GNN) model is pretrained to preserve the protein structural information with self-supervised tasks from a pairwise residue distance perspective and a dihedral angle perspective, respectively. Furthermore, we propose to leverage the available protein language model pretrained on protein sequences to enhance the self-supervised learning. Specifically, we identify the relation between the sequential information in the protein language model and the structural information in the specially designed GNN model via a novel pseudo bi-level optimization scheme. Experiments on several supervised downstream tasks verify the effectiveness of our proposed method.The code of the proposed method is available in \url{https://github.com/GGchen1997/STEPS_Bioinformatics}.