Pre-training molecular representation model with spatial geometry for property prediction

AI-enhanced bioinformatics and cheminformatics pivots on generating increasingly descriptive and generalized molecular representation. Accurate prediction of molecular properties needs a comprehensive description of molecular geometry. We design a novel Graph Isomorphic Network (GIN) based model integrating a three-level network structure with a dual-level pre-training approach that aligns the characteristics of molecules. In our Spatial Molecular Pre-training (SMPT) Model, the network can learn implicit geometric information in layers from lower to higher according to the dimension. Extensive evaluations against established baseline models validate the enhanced efficacy of SMPT, with notable accomplishments in classification tasks. These results emphasize the importance of spatial geometric information in molecular representation modeling and demonstrate the potential of SMPT as a valuable tool for property prediction. [Display omitted] •Introduce a molecular representation model, combining a spatial information based three-level network and self-supervised learning.•Comparisons with extensive baseline models reveal the superior accuracy in several tasks.•Underscoring the critical role of spatial geometry in enhancing molecular representation, demonstrating the potential in molecular property prediction.