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Few-shot graph classification aims at predicting classes for graphs, given limited labeled graphs for each class. To tackle the bottleneck of label scarcity, recent works propose to incorporate few-shot learning frameworks for fast adaptations to graph classes with limited labeled graphs. Specifically, these works propose to accumulate meta-knowledge across diverse meta-training tasks, and then generalize such meta-knowledge to the target task with a disjoint label set. However, existing methods generally ignore task correlations among meta-training tasks while treating them independently. Nevertheless, such task correlations can advance the model generalization to the target task for better classification performance. On the other hand, it remains non-trivial to utilize task correlations due to the complex components in a large number of meta-training tasks. To deal with this, we propose a novel few-shot learning framework FAITH that captures task correlations via constructing a hierarchical task graph at different granularities. Then we further design a loss-based sampling strategy to select tasks with more correlated classes. Moreover, a task-specific classifier is proposed to utilize the learned task correlations for few-shot classification. Extensive experiments on four prevalent few-shot graph classification datasets demonstrate the superiority of FAITH over other state-of-the-art baselines.
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This content will become publicly available on November 10, 2026
Towards Few-shot Chemical Reaction Outcome Prediction
Accurate chemical reaction prediction is essential for drug discovery and synthetic planning. However, this task becomes particularly challenging in low-data scenarios, where novel reaction types lack sufficient training examples. To address this challenge, we propose FewRxn, a novel model-agnostic few-shot reaction prediction framework that enables rapid adaptation to unseen reaction types using only a few training samples. FewRxn integrates several key innovations, including segmentation masks for enhanced reactant representation, fingerprint embeddings for richer molecular context, and task-aware meta-learning for effective knowledge transfer. Through extensive evaluations, FewRxn achieves state-of-the-art accuracy in few-shot settings, significantly outperforming traditional fine-tuning methods. Additionally, our work provides insights into the impact of molecular representations on reaction knowledge transfer, demonstrating that knowledge captured under molecular graph-based formulation consistently outperforms those learned in forms of SMILES generation in few-shot learning.
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- Award ID(s):
- 2202693
- PAR ID:
- 10647293
- Publisher / Repository:
- ACM
- Date Published:
- Page Range / eLocation ID:
- 2599 to 2609
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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The problem of few-shot graph classification targets at assigning class labels for graph samples, where only limited labeled graphs are provided for each class. To solve the problem brought by label scarcity, recent studies have proposed to adopt the prevalent few-shot learning framework to achieve fast adaptations to graph classes with limited labeled graphs. In particular, these studies typically propose to accumulate meta-knowledge across a large number of meta-training tasks, and then generalize such meta-knowledge to meta-test tasks sampled from a disjoint class set. Nevertheless, existing studies generally ignore the crucial task correlations among meta-training tasks and treat them independently. In fact, such task correlations can help promote the model generalization to meta-test tasks and result in better classification performance. On the other hand, it remains challenging to capture and utilize task correlations due to the complex components and interactions in meta-training tasks. To deal with this, we propose a novel few-shot graph classification framework FAITH to capture task correlations via learning a hierarchical task structure at different granularities. We further propose a task-specific classifier to incorporate the learned task correlations into the few-shot graph classification process. Moreover, we derive FAITH+, a variant of FAITH that can improve the sampling process for the hierarchical task structure. The extensive experiments on four prevalent graph datasets further demonstrate the superiority of FAITH and FAITH+ over other state-of-the-art baselines.more » « less
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