Subgraph matching, a cornerstone of relational pattern detection in domains ranging from biochemical systems to social network analysis, faces significant computational challenges due to the dramatically growing search space. Existing methods address this problem within a filtering-ordering-enumeration framework, in which the enumeration stage recursively matches the query graph against the candidate subgraphs of the data graph. However, the lack of awareness of subgraph structural patterns leads to a costly brute-force enumeration, thereby critically motivating the need for intelligent navigation in subgraph matching. To address this challenge, we propose Neural Graph Navigation (NeuGN), a neuro-heuristic framework that transforms brute-force enumeration into neural-guided search by integrating neural navigation mechanisms into the core enumeration process. By preserving heuristic-based completeness guarantees while incorporating neural intelligence, NeuGN significantly reduces the First Match Steps by up to 98.2% compared to state-of-the-art methods across six real-world datasets.

Human mobility prediction is crucial for applications ranging from location-based recommendations to urban planning, which aims to forecast users' next location visits based on historical trajectories. While existing mobility prediction models excel at capturing sequential patterns through diverse architectures for different scenarios, they are hindered by the long-tailed distribution of location visits, leading to biased predictions and limited applicability. This highlights the need for a solution that enhances the long-tailed prediction capabilities of these models with broad compatibility and efficiency across diverse architectures. To address this need, we propose the first architecture-agnostic plugin for long-tailed human mobility prediction, named \textbf{A}daptive \textbf{LO}cation \textbf{H}ier\textbf{A}rchy learning (ALOHA). Inspired by Maslow's theory of human motivation, we exploit and explore common mobility knowledge of head and tail locations derived from human mobility trajectories to effectively mitigate long-tailed bias. Specifically, we introduce an automatic pipeline to construct city-tailored location hierarchies based on Large Language Models (LLMs) and Chain-of-Thought (CoT) prompts, capturing high-level mobility semantics with minimal human verification. We further design an Adaptive Hierarchical Loss (AHL) that rebalances learning through Gumbel disturbance and node-wise adaptive weighting, enabling both exploitation of multi-level signals and exploration within semantically related groups. Extensive experiments across multiple state-of-the-art models demonstrate that ALOHA consistently improves long-tailed mobility prediction performance by up to 16.59\% while maintaining efficiency and robustness. Our code is at https://github.com/Star607/ALOHA.

The applicability of drug molecules in various clinical scenarios is significantly influenced by a diverse range of molecular properties. By leveraging self-supervised conditions such as atom attributes and interatomic bonds, existing advanced molecular foundation models can generate expressive representations of these molecules. However, such models often overlook the fixed association patterns within molecules that influence physiological or chemical properties. In this paper, we introduce a novel association pattern-aware message passing method, which can serve as an effective yet general plug-and-play plugin, thereby enhancing the atom representations generated by molecular foundation models without requiring additional pretraining. Additionally, molecular property-specific pattern libraries are constructed to collect the generated interpretable common patterns that bind to these properties. Extensive experiments conducted on 11 benchmark molecular property prediction tasks across 8 advanced molecular foundation models demonstrate significant superiority of the proposed method, with performance improvements of up to approximately 20%. Furthermore, a property-specific pattern library is tailored for blood-brain barrier penetration, which has undergone corresponding mechanistic validation.

Deep learning-based methods significantly advance the exploration of associations among triple-wise biological entities (e.g., drug-target protein-adverse reaction), thereby facilitating drug discovery and safeguarding human health. However, existing researches only focus on entity-centric information mapping and aggregation, neglecting the crucial role of potential association patterns among different entities. To address the above limitation, we propose a novel association pattern-aware fusion method for biological entity relationship prediction, which effectively integrates the related association pattern information into entity representation learning. Additionally, to enhance the missing information of the low-order message passing, we devise a bind-relation module that considers the strong bind of low-order entity associations. Extensive experiments conducted on three biological datasets quantitatively demonstrate that the proposed method achieves about 4%-23% hit@1 improvements compared with state-of-the-art baselines. Furthermore, the interpretability of association patterns is elucidated in detail, thus revealing the intrinsic biological mechanisms and promoting it to be deployed in real-world scenarios. Our data and code are available at https://github.com/hry98kki/PatternBERP.