Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry

Abstract

Recent years have seen a rapid growth of machine learning in cheminformatics problems. In order to tackle the problem of insufficient training data in reality, more and more researchers pay attention to data augmentation technology. However, few researchers pay attention to the problem of construction rules and domain information of data, which will directly impact the quality of augmented data and the augmentation performance. While in graph-based molecular research, the molecular connectivity index, as a critical topological index, can directly or indirectly reflect the topology-based physicochemical properties and biological activities. In this paper, we propose a novel data augmentation technique that modifies the topology of the molecular graph to generate augmented data with the same molecular connectivity index as the original data. The molecular connectivity index combined with data augmentation technology helps to retain more topology-based molecular properties information and generate more reliable data. Furthermore, we adopt five benchmark datasets to test our proposed models, and the results indicate that the augmented data generated based on important molecular topology features can effectively improve the prediction accuracy of molecular properties, which also provides a new perspective on data augmentation in cheminformatics studies.