ReCoG: Relational and Compact Context Graph Learning for Few-shot Molecular Property Prediction

Abstract

Few-shot molecular property prediction (FSMPP) is essential in drug discovery and materials design, where high-quality labeled data are often scarce and expensive to obtain. Despite the promising performance of existing methods, especially context-aware methods, they still face two-fold severe challenges with \textit{insufficient structural context modeling} \& \textit{redundant auxiliary context learning}, leading to inadequate context graph exploration and ineffective information utilization for effective molecule representation learning. To address these, in this paper, we propose a novel framework by learning on \textbf{\underline{Re}}lational and \textbf{\underline{C}}ompact c\textbf{\underline{o}}ntext \textbf{\underline{G}}raph, named \textbf{\method}, to comprehensively exploit the context graph for expressive molecular property prediction. Specifically, the proposed \method contains two core modules: a \textbf{(1) cross-property relational learning module} to better model the structural and relational context information, and a \textbf{(2) context graph information bottleneck module} to adaptively suppress irrelevant auxiliary signals for compact context information utilization, followed by a detailed theoretical demonstration regarding the importance of joint relational and compact knowledge extraction in context graphs.