Meta Learning with Attention Based FP-GNNs for Few-Shot Molecular Property Prediction.

ABSTRACT

Molecular property prediction holds significant importance in drug discovery, enabling the identification of biologically active compounds with favorable drug-like properties. However, the low data problem, arising from the scarcity of labeled data in drug discovery, poses a substantial obstacle for accurate predictions. To address this challenge, we introduce a novel architecture, AttFPGNN-MAML, for few-shot molecular property prediction. The proposed approach incorporates a hybrid feature representation to enrich molecular representations and model intermolecular relationships specific to the task. By leveraging ProtoMAML, a meta-learning strategy, our model is trained and adapted to new tasks. Evaluation on two few-shot data sets, MoleculeNet and FS-Mol, demonstrates our method's superior performance in three out of four tasks and across various support set sizes. These results convincingly validate the effectiveness of our method in the realm of few-shot molecular property prediction. The source code is publicly available at https//github.com/sanomics-lab/AttFPGNN-MAML.