Baoquan Cui

Hang Gao, Xiaoyu Chen, Baoquan Cui et al.

Malicious Python packages have become a major threat to software supply chain ecosystems due to the widespread adoption of open-source repositories such as PyPI. Existing learning-based detection methods struggle to capture the hierarchical organization and heterogeneous interactions among different program entities. Although Large Language Models (LLMs) have demonstrated strong capabilities in code understanding and semantic reasoning, they are rarely integrated with structural program representations for fine-grained malicious behavior analysis. In this paper, we propose an LLM-enhanced hierarchical heterogeneous graph representation learning framework for malicious Python package detection. The framework constructs a hierarchical heterogeneous code graph that explicitly models heterogeneous code entities and different types of structural dependencies. LLMs are further leveraged to infer function-level semantic roles, introducing an additional layer of semantic heterogeneity. Based on this graph, we develop a hierarchical heterogeneous graph neural network that performs type-aware message passing over different node and edge categories, effectively modeling malicious behavior propagation for accurate package-level classification. The framework also incorporates a function-level attribution mechanism which, combined with LLM reasoning, automatically identifies suspicious functions and localizes fine-grained malicious behaviors without human expert intervention. Extensive experiments on real-world datasets show that our framework consistently outperforms traditional machine learning methods, graph-based detectors, and state-of-the-art LLMs across packages with varying sizes and dependency complexities, while providing accurate, robust, and interpretable malicious behavior localization.

Hang Gao, Tao Peng, Baoquan Cui et al.

Large Language Models (LLMs) have significantly advanced code analysis tasks, yet they struggle to detect malicious behaviors fragmented across files, whose intricate dependencies easily get lost in the vast amount of benign code. We therefore propose a graph-centric attention acquisition pipeline that enhances LLMs' ability to localize malicious behavior. The approach parses a project into a code graph, uses an LLM to encode nodes with semantic and structural signals, and trains a Graph Neural Network (GNN) under sparse supervision. The GNN performs an initial detection, and by interpreting these predictions, identifies key code sections that are most likely to contain malicious behavior. These influential regions are then used to guide the LLM's attention for in-depth analysis. This strategy significantly reduces interference from irrelevant context while maintaining low annotation costs. Extensive experiments show that the method consistently outperforms existing approaches on multiple public and custom datasets, highlighting its potential for practical deployment in software security scenarios.

Hang Gao, Kunyu Li, Huang Hong et al.

Modeling causal relationships in graph representation learning remains a fundamental challenge. Existing approaches often draw on theories and methods from causal inference to identify causal subgraphs or mitigate confounders. However, due to the inherent complexity of graph-structured data, these approaches frequently aggregate diverse graph elements into single causal variables, an operation that risks violating the core assumptions of causal inference. In this work, we prove that such aggregation compromises causal validity. Building on this conclusion, we propose a theoretical model grounded in the smallest indivisible units of graph data to ensure that the causal validity is guaranteed. With this model, we further analyze the costs of achieving precise causal modeling in graph representation learning and identify the conditions under which the problem can be simplified. To empirically support our theory, we construct a controllable synthetic dataset that reflects realworld causal structures and conduct extensive experiments for validation. Finally, we develop a causal modeling enhancement module that can be seamlessly integrated into existing graph learning pipelines, and we demonstrate its effectiveness through comprehensive comparative experiments.