Property-Aware Relation Networks for Few-Shot Molecular Property Prediction

TL;DR

This paper introduces Property-Aware Relation networks (PAR), a novel meta-learning approach that enhances few-shot molecular property prediction by modeling property-specific substructure and relation graphs, outperforming existing methods.

Contribution

The paper proposes a property-aware embedding and adaptive relation graph learning module within a meta-learning framework for improved few-shot molecular property prediction.

Findings

PAR outperforms existing methods on benchmark datasets.

It effectively models property-specific molecular embeddings.

The approach accurately propagates limited label information among similar molecules.

Abstract

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. Further, we design an adaptive relation graph learning module to jointly estimate molecular relation graph and refine molecular embeddings w.r.t. the target property, such that the limited labels can be effectively propagated among similar molecules. We adopt a meta-learning strategy where the parameters are selectively updated within tasks in order to model generic and property-aware knowledge separately. Extensive experiments on benchmark molecular property prediction datasets show that PAR consistently outperforms existing methods and can obtain property-aware molecular embeddings and model molecular relation graph properly.