# M-GLC: Motif-Driven Global-Local Context Graphs for Few-shot Molecular Property Prediction

arXiv: https://arxiv.org/abs/2510.21088 · HTML: https://mlsanity.com/paper/2510.21088/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 19 of its 36 references that are in the map.
- First posted on arXiv 24 Oct 2025.

## Builds on (most cited first, 19 of 19)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Model-Agnostic Meta-Learning for Fast Adaptation of Deep Networks](https://mlsanity.com/paper/1703.03400/) (2017)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Prototypical Networks for Few-shot Learning](https://mlsanity.com/paper/1703.05175/) (2017)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Learning to Propagate Labels: Transductive Propagation Network for Few-shot Learning](https://mlsanity.com/paper/1805.10002/) (2018)
- [Hierarchical Generation of Molecular Graphs using Structural Motifs](https://mlsanity.com/paper/2002.03230/) (2020)
- [ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction](https://mlsanity.com/paper/2106.06130/) (2021)
- [Motif-based Graph Self-Supervised Learning for Molecular Property Prediction](https://mlsanity.com/paper/2110.00987/) (2021)
- [GraphFormers: GNN-nested Transformers for Representation Learning on Textual Graph](https://mlsanity.com/paper/2105.02605/) (2021)
- [Edge-labeling Graph Neural Network for Few-shot Learning](https://mlsanity.com/paper/1905.01436/) (2019)
- [Low Data Drug Discovery with One-shot Learning](https://mlsanity.com/paper/1611.03199/) (2016)
- [Few-Shot Graph Learning for Molecular Property Prediction](https://mlsanity.com/paper/2102.07916/) (2021)
- [SUGAR: Subgraph Neural Network with Reinforcement Pooling and Self-Supervised Mutual Information Mechanism](https://mlsanity.com/paper/2101.08170/) (2021)
- [Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs](https://mlsanity.com/paper/2110.01191/) (2021)
- [Property-Aware Relation Networks for Few-Shot Molecular Property Prediction](https://mlsanity.com/paper/2107.07994/) (2021)
- [Context-enriched molecule representations improve few-shot drug discovery](https://mlsanity.com/paper/2305.09481/) (2023)
- [Uncovering Neural Scaling Laws in Molecular Representation Learning](https://mlsanity.com/paper/2309.15123/) (2023)
- [t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation](https://mlsanity.com/paper/2301.01829/) (2023)

## Abstract (arXiv)

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.