Abstract

Machine learning based molecular property prediction has been a hot topic in the field of computer aided drug discovery (CADD). However, current MPP methods face two prominent challenges: 1) single-view MPP methods do not sufficiently exploit the complementary information of molecular data across multiple views, generally producing suboptimal performance, and 2) most existing multi-view MPP methods ignore the disparities in data quality among different views, inadvertently introducing the risk of models being overshadowed by inferior views. To address the above challenges, we introduce a novel cross-view contrastive fusion for enhanced molecular property prediction method (MolFuse). First, we extract intricate molecular semantics and structures from both sequence and graph views to leverage the complementarity of multi-view data. Then, MolFuse employs two distinct graphs, the atomic graph and chemical bond graph, to enhance the representation of the molecular graph, allow us to integrate both the fundamental backbone attributes and the nuanced shape characteristics. Notably, we incorporate a dual learning mechanism to refine the initial feature representations, and global features are obtained by maximizing the coherence among diverse view-specific molecular representations for the downstream task. The overall learning processes are combined into a unified optimization problem for iterative training. Experiments on multiple benchmark datasets demonstrate the superiority of our MolFuse.