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Qianru Zhang

Qianru Zhang contributes to research discovery and scholarly infrastructure.

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Published work

3 published item(s)

preprint2026arXiv

Efficient Prompt Learning for Traffic Forecasting

Accurate traffic prediction is essential for optimizing transportation systems, enhancing resource allocation, and improving overall urban administration. Spatio-temporal graph neural networks (GNNs) have achieved state-of-the-art performance and have been widely used in various spatio-temporal prediction scenarios. However, these prediction methods often exhibit low generalization ability, struggling with distribution shifts caused by spatio-temporal dynamics. To address this challenge, we propose an approach to enhance the generalization and adaptation of spatio-temporal GNNs through efficient prompting. Specifically, we introduce a lightweight and model-agnostic prompt tuning framework for spatio-temporal GNNs, named SimpleST. It facilitates adapting pre-trained spatio-temporal GNNs to novel distributions while keeping the model parameters fixed. This prompt mechanism reduces the overhead and complexity of adaptation, enabling efficient utilization of pre-trained models for out-of-distribution generalization. Extensive experiments conducted on five real-world urban spatio-temporal datasets demonstrate the superiority of our approach in terms of prediction accuracy and computational efficiency.

preprint2026arXiv

Random Batch Sum-of-Gaussians Method for Molecular Dynamics of Born-Mayer-Huggins Systems

The Born-Mayer-Huggins (BMH) potential, which combines Coulomb interactions with dispersion and short-range exponential repulsion, is widely used for ionic materials such as molten salts. However, large-scale molecular dynamics simulations of BMH systems are often limited by computation, communication, and memory costs. We recently proposed the random batch sum-of-Gaussians (RBSOG) method, which accelerates Coulomb calculations by using a sum-of-Gaussians (SOG) decomposition to split the potential into short- and long-range parts and by applying importance sampling in Fourier space for the long-range part. In this work, we extend the RBSOG to BMH systems and incorporate a random batch list (RBL) scheme to further accelerate the short-range part, yielding a unified framework for efficient simulations with the BMH potential. The combination of the SOG decomposition and the RBL enables an efficient and scalable treatment of both long- and short-range interactions in BMH system, particularly the RBL well handles the medium-range exponential repulsion and dispersion by the random batch neighbor list. Error estimate is provided to show the theoretical convergence of the RBL force. We evaluate the framework on molten NaCl and mixed alkali halide with up to $5\times10^6$ atoms on $2048$ CPU cores. Compared to the Ewald-based particle-particle particle-mesh method and the RBSOG-only method, our method achieves approximately $4\sim10\times$ and $2\times$ speedups while using $1000$ cores, respectively, under the same level of structural and thermodynamic accuracy and with a reduced memory usage. These results demonstrate the attractive performance of our method in accuracy and scalability for MD simulations with long-range interactions.

preprint2021arXiv

Graph Partitioning and Graph Neural Network based Hierarchical Graph Matching for Graph Similarity Computation

Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action Recognition. Recently, some graph similarity computation models based on neural networks have been proposed, which are either based on graph-level interaction or node-level comparison. However, when the number of nodes in the graph increases, it will inevitably bring about reduced representation ability or high computation cost. Motivated by this observation, we propose a graph partitioning and graph neural network-based model, called PSimGNN, to effectively resolve this issue. Specifically, each of the input graphs is partitioned into a set of subgraphs to extract the local structural features directly. Next, a novel graph neural network with an attention mechanism is designed to map each subgraph into an embedding vector. Some of these subgraph pairs are automatically selected for node-level comparison to supplement the subgraph-level embedding with fine-grained information. Finally, coarse-grained interaction information among subgraphs and fine-grained comparison information among nodes in different subgraphs are integrated to predict the final similarity score. Experimental results on graph datasets with different graph sizes demonstrate that PSimGNN outperforms state-of-the-art methods in graph similarity computation tasks using approximate Graph Edit Distance (GED) as the graph similarity metric.