Recently, few-shot molecular property prediction (FSMPP) has garnered increasing attention. Despite impressive breakthroughs achieved by existing methods, they often overlook the inherent many-to-many relationships between molecules and properties, which limits their performance. For instance, similar substructures of molecules can inspire the exploration of new compounds. Additionally, the relationships between properties can be quantified, with high-related properties providing more information in exploring the target property than those low-related. To this end, this paper proposes a novel meta-learning FSMPP framework (KRGTS), which comprises the Knowledge-enhanced Relation Graph module and the Task Sampling module. The knowledge-enhanced relation graph module constructs the molecule-property multi-relation graph (MPMRG) to capture the many-to-many relationships between molecules and properties. The task sampling module includes a meta-training task sampler and an auxiliary task sampler, responsible for scheduling the meta-training process and sampling high-related auxiliary tasks, respectively, thereby achieving efficient meta-knowledge learning and reducing noise introduction. Empirically, extensive experiments on five datasets demonstrate the superiority of KRGTS over a variety of state-of-the-art methods.

Through experiments on various meta-learning methods, task samplers, and few-shot learning tasks, this paper arrives at three conclusions. Firstly, there are no universal task sampling strategies to guarantee the performance of meta-learning models. Secondly, task diversity can cause the models to either underfit or overfit during training. Lastly, the generalization performance of the models are influenced by task divergence, task entropy, and task difficulty. In response to these findings, we propose a novel task sampler called Adaptive Sampler (ASr). ASr is a plug-and-play task sampler that takes task divergence, task entropy, and task difficulty to sample tasks. To optimize ASr, we rethink and propose a simple and general meta-learning algorithm. Finally, a large number of empirical experiments demonstrate the effectiveness of the proposed ASr.