Molecular property prediction (MPP) is a cornerstone of drug discovery and materials science, yet conventional deep learning approaches depend on large labeled datasets that are often unavailable. Few-shot Molecular property prediction (FSMPP) addresses this scarcity by incorporating relational inductive bias through a context graph that links molecule nodes to property nodes, but such molecule-property graphs offer limited structural guidance. We propose a comprehensive solution: Motif Driven Global-Local Context Graph for few-shot molecular property prediction, which enriches contextual information at both the global and local levels. At the global level, chemically meaningful motif nodes representing shared substructures, such as rings or functional groups, are introduced to form a global tri-partite heterogeneous graph, yielding motif-molecule-property connections that capture long-range compositional patterns and enable knowledge transfer among molecules with common motifs. At the local level, we build a subgraph for each node in the molecule-property pair and encode them separately to concentrate the model's attention on the most informative neighboring molecules and motifs. Experiments on five standard FSMPP benchmarks demonstrate that our framework consistently outperforms state-of-the-art methods. These results underscore the effectiveness of integrating global motif knowledge with fine-grained local context to advance robust few-shot molecular property prediction.

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning.

Molecular property prediction plays a fundamental role in drug discovery to identify candidate molecules with target properties. However, molecular property prediction is essentially a few-shot problem, which makes it hard to use regular machine learning models. In this paper, we propose Property-Aware Relation networks (PAR) to handle this problem. In comparison to existing works, we leverage the fact that both relevant substructures and relationships among molecules change across different molecular properties. We first introduce a property-aware embedding function to transform the generic molecular embeddings to substructure-aware space relevant to the target property.