Integrated multimodal hierarchical fusion and meta-learning for enhanced molecular property prediction.

Abstract

Accurately predicting the pharmacological and toxicological properties of molecules is a critical step in the drug development process. Owing to the heterogeneity of molecular property prediction tasks, most of the current methods rely on building a base model and fine-tuning it to address specific properties. However, constructing a high-quality base model is a time-consuming procedure and requires a carefully designed network architecture; in addition, in certain rare molecular property prediction tasks, the base model often does not transfer well to new tasks. In this work, we adopt a meta-learning-based training framework that enables our model to adapt to diverse tasks with limited data, thereby preventing data scarcity from impacting certain molecular property predictions. Additionally, this framework leverages the correlations between different tasks, allowing the constructed model to quickly adapt to new prediction tasks. Moreover, we propose a multimodal fusion framework that combines two-dimensional molecular graphs with molecular images. In the molecular graphs, node-, motif-, and graph-level features are hierarchically guided from low to high levels, fully exploiting the molecular representation and more efficiently conducting hierarchical fusion. Experimental results indicate that our model outperforms the baseline models across various performance indicators, thereby validating the effectiveness of our approach.