Xi Zhang

Shi Li, Xujun Zhang, Mingquan Liu et al.

Nucleic acids are increasingly recognized as therapeutic targets beyond conventional protein-centered drug discovery, yet accurate and efficient docking of small molecules to nucleic acid structures remains challenging. Physics-based docking methods often show limited accuracy and efficiency, whereas deep learning approaches are constrained by the scarcity of experimentally resolved nucleic acid-ligand complexes. Here, we present NucleoDock, a deep learning framework for nucleic acid-small molecule docking. To address data scarcity, NucleoDock combines physics-guided large-scale pretraining on millions of docking-generated synthetic complexes with fine-tuning on curated experimental co-crystal structures. It further integrates sequence- and structure-informed nucleotide representations with atomistic three-dimensional features to capture both biological context and binding-site geometry. A mixture density network-based geometric scoring head is used to model conditional interaction-distance distributions for pose ranking. On an external benchmark of 125 nucleic acid-ligand complexes, NucleoDock achieved a top-1 success rate of 56 percent at an RMSD cutoff of 2.0 Angstrom, outperforming rDock with 29 percent, while generating 100 poses in approximately 5 seconds per complex. Retrospective virtual screening on the ROBIN benchmark further showed improved early enrichment. NucleoDock represents a step toward bridging the methodological gap between protein- and nucleic acid-directed computational drug discovery.

Zhaoyu Wang, Pingchuan Ma, Zhantong Xue et al.

Data valuation is a foundational task in data marketplaces, where a Shapley-value attribution determines how a buyer's payment is distributed among data providers. Typically, the marketplace operator runs this attribution alone, requiring participants and external auditors to trust scores they cannot independently recompute on the underlying private data. While zero-knowledge proofs (ZKPs) can theoretically reconcile this conflict between privacy and verifiability, existing ZK valuation systems fail to scale to real-world marketplace demands due to prohibitive proving times or the requirement to disclose validation cohorts. We present ZK-Value, a practical, end-to-end ZK data-valuation system. Our solution bridges the scalability gap through a fully co-designed architecture: (1) LSH-Shapley, a locality-based valuation primitive that replaces expensive pairwise distance metrics with per-bucket collision counts; (2) ZK-LSH-Shapley, a tailored ZKP protocol that drastically reduces witness size by encoding these counts into bucket-level histograms rather than naive per-pair tensors; and (3) structural proof-system optimizations, specifically super-oracle batching and sparsity skipping. Evaluated across 12 standard datasets, ZK-Value delivers valuation quality on par with state-of-the-art baselines (within 0.033 AUROC of exact KNN-Shapley), while generating proofs in seconds to minutes and outperforming specialized ZK baselines by 12.6x to 68.1x in proving time, with verification in under 4.6 s.

Hao Xu, Xi Zhang, Xiaolin Wu

Compressing a set of unordered points is far more challenging than compressing images/videos of regular sample grids, because of the difficulties in characterizing neighboring relations in an irregular layout of points. Many researchers resort to voxelization to introduce regularity, but this approach suffers from quantization loss. In this research, we use the KNN method to determine the neighborhoods of raw surface points. This gives us a means to determine the spatial context in which the latent features of 3D points are compressed by arithmetic coding. As such, the conditional probability model is adaptive to local geometry, leading to significant rate reduction. Additionally, we propose a dual-layer architecture where a non-learning base layer reconstructs the main structures of the point cloud at low complexity, while a learned refinement layer focuses on preserving fine details. This design leads to reductions in model complexity and coding latency by two orders of magnitude compared to SOTA methods. Moreover, we incorporate an implicit neural representation (INR) into the refinement layer, allowing the decoder to sample points on the underlying surface at arbitrary densities. This work is the first to effectively exploit content-aware local contexts for compressing irregular raw point clouds, achieving high rate-distortion performance, low complexity, and the ability to function as an arbitrary-scale upsampling network simultaneously.

Chao Chen, Chenghua Guo, Rufeng Chen et al.

To foster trust in machine learning models, explanations must be faithful and stable for consistent insights. Existing relevant works rely on the $\ell_p$ distance for stability assessment, which diverges from human perception. Besides, existing adversarial training (AT) associated with intensive computations may lead to an arms race. To address these challenges, we introduce a novel metric to assess the stability of top-$k$ salient features. We introduce R2ET which trains for stable explanation by efficient and effective regularizer, and analyze R2ET by multi-objective optimization to prove numerical and statistical stability of explanations. Moreover, theoretical connections between R2ET and certified robustness justify R2ET's stability in all attacks. Extensive experiments across various data modalities and model architectures show that R2ET achieves superior stability against stealthy attacks, and generalizes effectively across different explanation methods.

Chao Chen, Chenghua Guo, Guixiang Ma et al.

Robust explanations of machine learning models are critical to establish human trust in the models. Due to limited cognition capability, most humans can only interpret the top few salient features. It is critical to make top salient features robust to adversarial attacks, especially those against the more vulnerable gradient-based explanations. Existing defense measures robustness using $\ell_p$-norms, which have weaker protection power. We define explanation thickness for measuring salient features ranking stability, and derive tractable surrogate bounds of the thickness to design the \textit{R2ET} algorithm to efficiently maximize the thickness and anchor top salient features. Theoretically, we prove a connection between R2ET and adversarial training. Experiments with a wide spectrum of network architectures and data modalities, including brain networks, demonstrate that R2ET attains higher explanation robustness under stealthy attacks while retaining accuracy.

Xi Zhang, Zaiqiao Meng, Jake Lever et al.

We introduce a radiology-focused visual language model designed to generate radiology reports from chest X-rays. Building on previous findings that large language models (LLMs) can acquire multimodal capabilities when aligned with pretrained vision encoders, we demonstrate similar potential with chest X-ray images. This integration enhances the ability of model to understand and describe chest X-ray images. Our model combines an image encoder with a fine-tuned LLM based on the Vicuna-7B architecture, enabling it to generate different sections of a radiology report with notable accuracy. The training process involves a two-stage approach: (i) initial alignment of chest X-ray features with the LLM (ii) followed by fine-tuning for radiology report generation.

Qingpo Yang, Yakai Chen, Zihui Xu et al.

The rampant spread of cyberbullying content poses a growing threat to societal well-being. However, research on cyberbullying detection in Chinese remains underdeveloped, primarily due to the lack of comprehensive and reliable datasets. Notably, no existing Chinese dataset is specifically tailored for cyberbullying detection. Moreover, while comments play a crucial role within sessions, current session-based datasets often lack detailed, fine-grained annotations at the comment level. To address these limitations, we present a novel Chinese cyber-bullying dataset, termed SCCD, which consists of 677 session-level samples sourced from a major social media platform Weibo. Moreover, each comment within the sessions is annotated with fine-grained labels rather than conventional binary class labels. Empirically, we evaluate the performance of various baseline methods on SCCD, highlighting the challenges for effective Chinese cyberbullying detection.

Xuyang Zhang, Xi Zhang, Liang Chen et al.

Recent studies have revealed the immense potential of Hadamard product in enhancing network representational capacity and dimensional compression. However, despite its theoretical promise, this technique has not been systematically explored or effectively applied in practice, leaving its full capabilities underdeveloped. In this work, we first analyze and identify the advantages of Hadamard product over standard convolutional operations in cross-channel interaction and channel expansion. Building upon these insights, we propose a computationally efficient module: Adaptive Cross-Hadamard (ACH), which leverages adaptive cross-channel Hadamard products for high-dimensional channel expansion. Furthermore, we introduce Hadaptive-Net (Hadamard Adaptive Network), a lightweight network backbone for visual tasks, which is demonstrated through experiments that it achieves an unprecedented balance between inference speed and accuracy through our proposed module.

Yazheng Liu, Xi Zhang, Sihong Xie

Graphs are ubiquitous in many applications, such as social networks, knowledge graphs, smart grids, etc.. Graph neural networks (GNN) are the current state-of-the-art for these applications, and yet remain obscure to humans. Explaining the GNN predictions can add transparency. However, as many graphs are not static but continuously evolving, explaining changes in predictions between two graph snapshots is different but equally important. Prior methods only explain static predictions or generate coarse or irrelevant explanations for dynamic predictions. We define the problem of explaining evolving GNN predictions and propose an axiomatic attribution method to uniquely decompose the change in a prediction to paths on computation graphs. The attribution to many paths involving high-degree nodes is still not interpretable, while simply selecting the top important paths can be suboptimal in approximating the change. We formulate a novel convex optimization problem to optimally select the paths that explain the prediction evolution. Theoretically, we prove that the existing method based on Layer-Relevance-Propagation (LRP) is a special case of the proposed algorithm when an empty graph is compared with. Empirically, on seven graph datasets, with a novel metric designed for evaluating explanations of prediction change, we demonstrate the superiority of the proposed approach over existing methods, including LRP, DeepLIFT, and other path selection methods.

Chao Chen, Yifan Shen, Guixiang Ma et al.

Learning to compare two objects are essential in applications, such as digital forensics, face recognition, and brain network analysis, especially when labeled data is scarce and imbalanced. As these applications make high-stake decisions and involve societal values like fairness and transparency, it is critical to explain the learned models. We aim to study post-hoc explanations of Siamese networks (SN) widely used in learning to compare. We characterize the instability of gradient-based explanations due to the additional compared object in SN, in contrast to architectures with a single input instance. We propose an optimization framework that derives global invariance from unlabeled data using self-learning to promote the stability of local explanations tailored for specific query-reference pairs. The optimization problems can be solved using gradient descent-ascent (GDA) for constrained optimization, or SGD for KL-divergence regularized unconstrained optimization, with convergence proofs, especially when the objective functions are nonconvex due to the Siamese architecture. Quantitative results and case studies on tabular and graph data from neuroscience and chemical engineering show that the framework respects the self-learned invariance while robustly optimizing the faithfulness and simplicity of the explanation. We further demonstrate the convergence of GDA experimentally.

Keli Zhang, Marcus Kalander, Min Zhou et al.

Alarm root cause analysis is a significant component in the day-to-day telecommunication network maintenance, and it is critical for efficient and accurate fault localization and failure recovery. In practice, accurate and self-adjustable alarm root cause analysis is a great challenge due to network complexity and vast amounts of alarms. A popular approach for failure root cause identification is to construct a graph with approximate edges, commonly based on either event co-occurrences or conditional independence tests. However, considerable expert knowledge is typically required for edge pruning. We propose a novel data-driven framework for root cause alarm localization, combining both causal inference and network embedding techniques. In this framework, we design a hybrid causal graph learning method (HPCI), which combines Hawkes Process with Conditional Independence tests, as well as propose a novel Causal Propagation-Based Embedding algorithm (CPBE) to infer edge weights. We subsequently discover root cause alarms in a real-time data stream by applying an influence maximization algorithm on the weighted graph. We evaluate our method on artificial data and real-world telecom data, showing a significant improvement over the best baselines.

Wei Wang, Gangqiang Hu, Bo Yuan et al.

Type 2 diabetes (T2DM), one of the most prevalent chronic diseases, affects the glucose metabolism of the human body, which decreases the quantity of life and brings a heavy burden on social medical care. Patients with T2DM are more likely to suffer bone fragility fracture as diabetes affects bone mineral density (BMD). However, the discovery of the determinant factors of BMD in a medical way is expensive and time-consuming. In this paper, we propose a novel algorithm, Prior-Knowledge-driven local Causal structure Learning (PKCL), to discover the underlying causal mechanism between BMD and its factors from the clinical data. Since there exist limited data but redundant prior knowledge for medicine, PKCL adequately utilize the prior knowledge to mine the local causal structure for the target relationship. Combining the medical prior knowledge with the discovered causal relationships, PKCL can achieve more reliable results without long-standing medical statistical experiments. Extensive experiments are conducted on a newly provided clinical data set. The experimental study of PKCL on the data is proved to highly corresponding with existing medical knowledge, which demonstrates the superiority and effectiveness of PKCL. To illustrate the importance of prior knowledge, the result of the algorithm without prior knowledge is also investigated.

Chao Chen, Yifei Liu, Xi Zhang et al.

Probabilistic inferences distill knowledge from graphs to aid human make important decisions. Due to the inherent uncertainty in the model and the complexity of the knowledge, it is desirable to help the end-users understand the inference outcomes. Different from deep or high-dimensional parametric models, the lack of interpretability in graphical models is due to the cyclic and long-range dependencies and the byzantine inference procedures. Prior works did not tackle cycles and make \textit{the} inferences interpretable. To close the gap, we formulate the problem of explaining probabilistic inferences as a constrained cross-entropy minimization problem to find simple subgraphs that faithfully approximate the inferences to be explained. We prove that the optimization is NP-hard, while the objective is not monotonic and submodular to guarantee efficient greedy approximation. We propose a general beam search algorithm to find simple trees to enhance the interpretability and diversity in the explanations, with parallelization and a pruning strategy to allow efficient search on large and dense graphs without hurting faithfulness. We demonstrate superior performance on 10 networks from 4 distinct applications, comparing favorably to other explanation methods. Regarding the usability of the explanation, we visualize the explanation in an interface that allows the end-users to explore the diverse search results and find more personalized and sensible explanations.

Fan Wang, Bo Zhou, Ke Chen et al.

Combining deep neural networks with reinforcement learning has shown great potential in the next-generation intelligent control. However, there are challenges in terms of safety and cost in practical applications. In this paper, we propose the Intervention Aided Reinforcement Learning (IARL) framework, which utilizes human intervened robot-environment interaction to improve the policy. We used the Unmanned Aerial Vehicle (UAV) as the test platform. We built neural networks as our policy to map sensor readings to control signals on the UAV. Our experiment scenarios cover both simulation and reality. We show that our approach substantially reduces the human intervention and improves the performance in autonomous navigation, at the same time it ensures safety and keeps training cost acceptable.

Jieyun Huang, Yunjia Zhang, Jialai Zhang et al.

The investment on the stock market is prone to be affected by the Internet. For the purpose of improving the prediction accuracy, we propose a multi-task stock prediction model that not only considers the stock correlations but also supports multi-source data fusion. Our proposed model first utilizes tensor to integrate the multi-sourced data, including financial Web news, investors' sentiments extracted from the social network and some quantitative data on stocks. In this way, the intrinsic relationships among different information sources can be captured, and meanwhile, multi-sourced information can be complemented to solve the data sparsity problem. Secondly, we propose an improved sub-mode coordinate algorithm (SMC). SMC is based on the stock similarity, aiming to reduce the variance of their subspace in each dimension produced by the tensor decomposition. The algorithm is able to improve the quality of the input features, and thus improves the prediction accuracy. And the paper utilizes the Long Short-Term Memory (LSTM) neural network model to predict the stock fluctuation trends. Finally, the experiments on 78 A-share stocks in CSI 100 and thirteen popular HK stocks in the year 2015 and 2016 are conducted. The results demonstrate the improvement on the prediction accuracy and the effectiveness of the proposed model.

Xi Zhang, Xiaolin Wu

Recently a number of CNN-based techniques were proposed to remove image compression artifacts. As in other restoration applications, these techniques all learn a mapping from decompressed patches to the original counterparts under the ubiquitous $\ell_\infty$ metric. However, this approach is incapable of restoring distinctive image details which may be statistical outliers but have high semantic importance (e.g., tiny lesions in medical images). To overcome this weakness, we propose to incorporate an $\ell_\infty$ fidelity criterion in the design of neural network so that no small, distinctive structures of the original image can be dropped or distorted. Experimental results demonstrate that the proposed method outperforms the state-of-the-art methods in $\ell_\infty$ error metric and perceptual quality, while being competitive in $\ell_2$ error metric as well. It can restore subtle image details that are otherwise destroyed or missed by other algorithms. Our research suggests a new machine learning paradigm of ultra high fidelity image compression that is ideally suited for applications in medicine, space, and sciences.

Du Steven, Xi Zhang

This paper presents Aicyber's system for NLPCC 2017 shared task 2. It is formed by a voting of three deep learning based system trained on character-enhanced word vectors and a well known bag-of-word model.

Xi Zhang, Di Ma, Lin Gan et al.

Handling imbalanced datasets is a challenging problem that if not treated correctly results in reduced classification performance. Imbalanced datasets are commonly handled using minority oversampling, whereas the SMOTE algorithm is a successful oversampling algorithm with numerous extensions. SMOTE extensions do not have a theoretical guarantee during training to work better than SMOTE and in many instances their performance is data dependent. In this paper we propose a novel extension to the SMOTE algorithm with a theoretical guarantee for improved classification performance. The proposed approach considers the classification performance of both the majority and minority classes. In the proposed approach CGMOS (Certainty Guided Minority OverSampling) new data points are added by considering certainty changes in the dataset. The paper provides a proof that the proposed algorithm is guaranteed to work better than SMOTE for training data. Further experimental results on 30 real-world datasets show that CGMOS works better than existing algorithms when using 6 different classifiers.

Xi Zhang, Yanwei Fu, Shanshan Jiang et al.

Learning from synthetic data has many important and practical applications. An example of application is photo-sketch recognition. Using synthetic data is challenging due to the differences in feature distributions between synthetic and real data, a phenomenon we term synthetic gap. In this paper, we investigate and formalize a general framework-Stacked Multichannel Autoencoder (SMCAE) that enables bridging the synthetic gap and learning from synthetic data more efficiently. In particular, we show that our SMCAE can not only transform and use synthetic data on the challenging face-sketch recognition task, but that it can also help simulate real images, which can be used for training classifiers for recognition. Preliminary experiments validate the effectiveness of the framework.

Xi Zhang, Yanwei Fu, Andi Zang et al.

We propose a method for using synthetic data to help learning classifiers. Synthetic data, even is generated based on real data, normally results in a shift from the distribution of real data in feature space. To bridge the gap between the real and synthetic data, and jointly learn from synthetic and real data, this paper proposes a Multichannel Autoencoder(MCAE). We show that by suing MCAE, it is possible to learn a better feature representation for classification. To evaluate the proposed approach, we conduct experiments on two types of datasets. Experimental results on two datasets validate the efficiency of our MCAE model and our methodology of generating synthetic data.