Xiaozhuang Song

Yunjie Huang, Xiaozhuang Song, Yuanshao Zhu et al.

In modern traffic management, one of the most essential yet challenging tasks is accurately and timely predicting traffic. It has been well investigated and examined that deep learning-based Spatio-temporal models have an edge when exploiting Spatio-temporal relationships in traffic data. Typically, data-driven models require vast volumes of data, but gathering data in small cities can be difficult owing to constraints such as equipment deployment and maintenance costs. To resolve this problem, we propose TrafficTL, a cross-city traffic prediction approach that uses big data from other cities to aid data-scarce cities in traffic prediction. Utilizing a periodicity-based transfer paradigm, it identifies data similarity and reduces negative transfer caused by the disparity between two data distributions from distant cities. In addition, the suggested method employs graph reconstruction techniques to rectify defects in data from small data cities. TrafficTL is evaluated by comprehensive case studies on three real-world datasets and outperforms the state-of-the-art baseline by around 8 to 25 percent.

Hangting Ye, Wei Fan, Xiaozhuang Song et al.

Tabular data have been playing a mostly important role in diverse real-world fields, such as healthcare, engineering, finance, etc. With the recent success of deep learning, many tabular machine learning (ML) methods based on deep networks (e.g., Transformer, ResNet) have achieved competitive performance on tabular benchmarks. However, existing deep tabular ML methods suffer from the representation entanglement and localization, which largely hinders their prediction performance and leads to performance inconsistency on tabular tasks. To overcome these problems, we explore a novel direction of applying prototype learning for tabular ML and propose a prototype-based tabular representation learning framework, PTaRL, for tabular prediction tasks. The core idea of PTaRL is to construct prototype-based projection space (P-Space) and learn the disentangled representation around global data prototypes. Specifically, PTaRL mainly involves two stages: (i) Prototype Generation, that constructs global prototypes as the basis vectors of P-Space for representation, and (ii) Prototype Projection, that projects the data samples into P-Space and keeps the core global data information via Optimal Transport. Then, to further acquire the disentangled representations, we constrain PTaRL with two strategies: (i) to diversify the coordinates towards global prototypes of different representations within P-Space, we bring up a diversification constraint for representation calibration; (ii) to avoid prototype entanglement in P-Space, we introduce a matrix orthogonalization constraint to ensure the independence of global prototypes. Finally, we conduct extensive experiments in PTaRL coupled with state-of-the-art deep tabular ML models on various tabular benchmarks and the results have shown our consistent superiority.

Wei Fan, Jingru Fei, Dingyu Guo et al.

Medical time series has been playing a vital role in real-world healthcare systems as valuable information in monitoring health conditions of patients. Accurate classification for medical time series, e.g., Electrocardiography (ECG) signals, can help for early detection and diagnosis. Traditional methods towards medical time series classification rely on handcrafted feature extraction and statistical methods; with the recent advancement of artificial intelligence, the machine learning and deep learning methods have become more popular. However, existing methods often fail to fully model the complex spatial dynamics under different scales, which ignore the dynamic multi-resolution spatial and temporal joint inter-dependencies. Moreover, they are less likely to consider the special baseline wander problem as well as the multi-view characteristics of medical time series, which largely hinders their prediction performance. To address these limitations, we propose a Multi-resolution Spatiotemporal Graph Learning framework, MedGNN, for medical time series classification. Specifically, we first propose to construct multi-resolution adaptive graph structures to learn dynamic multi-scale embeddings. Then, to address the baseline wander problem, we propose Difference Attention Networks to operate self-attention mechanisms on the finite difference for temporal modeling. Moreover, to learn the multi-view characteristics, we utilize the Frequency Convolution Networks to capture complementary information of medical time series from the frequency domain. In addition, we introduce the Multi-resolution Graph Transformer architecture to model the dynamic dependencies and fuse the information from different resolutions. Finally, we have conducted extensive experiments on multiple medical real-world datasets that demonstrate the superior performance of our method. Our Code is available.

Hangting Ye, Peng Wang, Wei Fan et al.

Tabular data have been playing a mostly important role in diverse real-world fields, such as healthcare, engineering, finance, etc. The recent success of deep learning has fostered many deep networks (e.g., Transformer, ResNet) based tabular learning methods. Generally, existing deep tabular machine learning methods are along with the two paradigms, i.e., in-learning and pre-learning. In-learning methods need to train networks from scratch or impose extra constraints to regulate the representations which nonetheless train multiple tasks simultaneously and make learning more difficult, while pre-learning methods design several pretext tasks for pre-training and then conduct task-specific fine-tuning, which however need much extra training effort with prior knowledge. In this paper, we introduce a novel deep Tabular Representation Corrector, TRC, to enhance any trained deep tabular model's representations without altering its parameters in a model-agnostic manner. Specifically, targeting the representation shift and representation redundancy that hinder prediction, we propose two tasks, i.e., (i) Tabular Representation Re-estimation, that involves training a shift estimator to calculate the inherent shift of tabular representations to subsequently mitigate it, thereby re-estimating the representations and (ii) Tabular Space Mapping, that transforms the above re-estimated representations into a light-embedding vector space via a coordinate estimator while preserves crucial predictive information to minimize redundancy. The two tasks jointly enhance the representations of deep tabular models without touching on the original models thus enjoying high efficiency. Finally, we conduct extensive experiments on state-of-the-art deep tabular machine learning models coupled with TRC on various tabular benchmarks which have shown consistent superiority.

Hangting Ye, He Zhao. Wei Fan, Xiaozhuang Song et al.

Tabular anomaly detection (TAD) remains challenging due to the heterogeneity of tabular data: features lack natural relationships, vary widely in distribution and scale, and exhibit diverse types. Consequently, each TAD method makes implicit assumptions about anomaly patterns that work well on some datasets but fail on others, and no method consistently outperforms across diverse scenarios. We present CTAD (Calibrating Tabular Anomaly Detection), a model-agnostic post-processing framework that enhances any existing TAD detector through sample-specific calibration. Our approach characterizes normal data via two complementary distributions, i.e., an empirical distribution from random sampling and a structural distribution from K-means centroids, and measures how adding a test sample disrupts their compatibility using Optimal Transport (OT) distance. Normal samples maintain low disruption while anomalies cause high disruption, providing a calibration signal to amplify detection. We prove that OT distance has a lower bound proportional to the test sample's distance from centroids, and establish that anomalies systematically receive higher calibration scores than normals in expectation, explaining why the method generalizes across datasets. Extensive experiments on 34 diverse tabular datasets with 7 representative detectors spanning all major TAD categories (density estimation, classification, reconstruction, and isolation-based methods) demonstrate that CTAD consistently improves performance with statistical significance. Remarkably, CTAD enhances even state-of-the-art deep learning methods and shows robust performance across diverse hyperparameter settings, requiring no additional tuning for practical deployment.

Xinjian Zhao, Wei Pang, Zhongkai Xue et al.

Graph Neural Networks operate through bottom-up message-passing, fundamentally differing from human visual perception, which intuitively captures global structures first. We investigate the underappreciated potential of vision models for graph understanding, finding they achieve performance comparable to GNNs on established benchmarks while exhibiting distinctly different learning patterns. These divergent behaviors, combined with limitations of existing benchmarks that conflate domain features with topological understanding, motivate our introduction of GraphAbstract. This benchmark evaluates models' ability to perceive global graph properties as humans do: recognizing organizational archetypes, detecting symmetry, sensing connectivity strength, and identifying critical elements. Our results reveal that vision models significantly outperform GNNs on tasks requiring holistic structural understanding and maintain generalizability across varying graph scales, while GNNs struggle with global pattern abstraction and degrade with increasing graph size. This work demonstrates that vision models possess remarkable yet underutilized capabilities for graph structural understanding, particularly for problems requiring global topological awareness and scale-invariant reasoning. These findings open new avenues to leverage this underappreciated potential for developing more effective graph foundation models for tasks dominated by holistic pattern recognition.

Xiaozhuang Song, Xuanhao Pan, Xinjian Zhao et al.

Retrosynthesis planning enables the discovery of viable synthetic routes for target molecules, playing a crucial role in domains like drug discovery and materials design. Multi-step retrosynthetic planning remains computationally challenging due to exponential search spaces and inference costs. While Large Language Models (LLMs) demonstrate chemical reasoning capabilities, their application to synthesis planning faces constraints on efficiency and cost. To address these challenges, we introduce AOT*, a framework that transforms retrosynthetic planning by integrating LLM-generated chemical synthesis pathways with systematic AND-OR tree search. To this end, AOT* atomically maps the generated complete synthesis routes onto AND-OR tree components, with a mathematically sound design of reward assignment strategy and retrieval-based context engineering, thus enabling LLMs to efficiently navigate in the chemical space. Experimental evaluation on multiple synthesis benchmarks demonstrates that AOT* achieves SOTA performance with significantly improved search efficiency. AOT* exhibits competitive solve rates using 3-5$\times$ fewer iterations than existing LLM-based approaches, with the efficiency advantage becoming more pronounced on complex molecular targets.