Gode -- Integrating Biochemical Knowledge Graph into Pre-training Molecule Graph Neural Network

The precise prediction of molecular properties holds paramount importance in facilitating the development of innovative treatments and comprehending the intricate interplay between chemicals and biological systems. In this study, we propose a novel approach that integrates graph representations of individual molecular structures with multi-domain information from biomedical knowledge graphs (KGs). Integrating information from both levels, we can pre-train a more extensive and robust representation for both molecule-level and KG-level prediction tasks with our novel self-supervision strategy. For performance evaluation, we fine-tune our pre-trained model on 11 challenging chemical property prediction tasks. Results from our framework demonstrate our fine-tuned models outperform existing state-of-the-art models.