Yijie Wang

Hongzuo Xu, Yijie Wang, Guansong Pang et al.

Semi-supervised anomaly detection methods leverage a few anomaly examples to yield drastically improved performance compared to unsupervised models. However, they still suffer from two limitations: 1) unlabeled anomalies (i.e., anomaly contamination) may mislead the learning process when all the unlabeled data are employed as inliers for model training; 2) only discrete supervision information (such as binary or ordinal data labels) is exploited, which leads to suboptimal learning of anomaly scores that essentially take on a continuous distribution. Therefore, this paper proposes a novel semi-supervised anomaly detection method, which devises \textit{contamination-resilient continuous supervisory signals}. Specifically, we propose a mass interpolation method to diffuse the abnormality of labeled anomalies, thereby creating new data samples labeled with continuous abnormal degrees. Meanwhile, the contaminated area can be covered by new data samples generated via combinations of data with correct labels. A feature learning-based objective is added to serve as an optimization constraint to regularize the network and further enhance the robustness w.r.t. anomaly contamination. Extensive experiments on 11 real-world datasets show that our approach significantly outperforms state-of-the-art competitors by 20%-30% in AUC-PR and obtains more robust and superior performance in settings with different anomaly contamination levels and varying numbers of labeled anomalies. The source code is available at https://github.com/xuhongzuo/rosas/.

Ruilong Dan, Yunxiang Li, Yijie Wang et al.

Precise and rapid categorization of images in the B-scan ultrasound modality is vital for diagnosing ocular diseases. Nevertheless, distinguishing various diseases in ultrasound still challenges experienced ophthalmologists. Thus a novel contrastive disentangled network (CDNet) is developed in this work, aiming to tackle the fine-grained image categorization (FGIC) challenges of ocular abnormalities in ultrasound images, including intraocular tumor (IOT), retinal detachment (RD), posterior scleral staphyloma (PSS), and vitreous hemorrhage (VH). Three essential components of CDNet are the weakly-supervised lesion localization module (WSLL), contrastive multi-zoom (CMZ) strategy, and hyperspherical contrastive disentangled loss (HCD-Loss), respectively. These components facilitate feature disentanglement for fine-grained recognition in both the input and output aspects. The proposed CDNet is validated on our ZJU Ocular Ultrasound Dataset (ZJUOUSD), consisting of 5213 samples. Furthermore, the generalization ability of CDNet is validated on two public and widely-used chest X-ray FGIC benchmarks. Quantitative and qualitative results demonstrate the efficacy of our proposed CDNet, which achieves state-of-the-art performance in the FGIC task. Code is available at: https://github.com/ZeroOneGame/CDNet-for-OUS-FGIC .

Ruiqing Sun, Sen Yang, Dawei Feng et al.

Offline multi-objective optimization (Offline MOO) aims to discover novel Pareto-optimal designs based on static datasets without expensive environment interactions. While recent generative methods have achieved notable success, they predominantly rely on external surrogate models. This dependency introduces significant computational overhead, suffers from deceptive evaluations, and deviates from the prevailing paradigm of jointly training mainstream generative models with conditions. To address these bottlenecks, we propose ParetoPilot, a novel zero-surrogate diffusion framework for offline MOO. ParetoPilot fully leverages the conditional priors inherently embedded within pre-trained diffusion models. At its core, the framework introduces the Infer-Perturb-Guide (IPG) engine, which is seamlessly interleaved within the unconditional denoising steps of the reverse generation process. First, it implicitly infers the instantaneous objective direction by matching conditional and unconditional noise predictions. Next, it mathematically orthogonalizes a parallel gravity field for strict convergence and an edgeness-aware repulsive force for mutual diversity, creating a dynamically annealed perturbation vector. Finally, this perturbed target seamlessly steers the generation process via standard Classifier-Free Guidance (CFG). Extensive experiments across 51 tasks demonstrate that ParetoPilot outperforms 14 state-of-the-art surrogate-based and inverse generative baselines. By eliminating auxiliary proxy training, our approach preserves data privacy while achieving hypervolume improvement and robust Pareto front coverage.

Yunpeng Mei, Jiakai He, Hongjie Cao et al.

Large vision-language-action (VLA) policies are increasingly trained as conditional generative models over action chunks. Yet deployment produces mixed-quality experience-successful demonstrations, partial completions, recoverable mistakes, and failures-that is difficult to use with standard imitation. Full behavior cloning (BC) imitates failures, filtered BC discards useful sub-trajectories, and offline reinforcement learning adds a large critic. We introduce ForesightFlow, a self-guided flow-matching policy that augments each generated action chunk with a learned success-potential trajectory. The same flow proposes and scores candidate actions, enabling best-of-$K$ inference without an external critic. The key issue is that policy improvement and value calibration require different supervision: advantage weighting should emphasize high-quality actions, but applying the same weights to potential coordinates suppresses failure gradients and creates overconfident scores. We address this with decoupled advantage-weighted flow matching, applying exponentiated advantage weights only to action velocities while training potential velocities uniformly. We further derive a one-step boundary estimator for conditional flow matching, allowing advantage computation with a single stop-gradient forward pass. Across five BEHAVIOR-1K simulation tasks and five real-world bimanual tasks, ForesightFlow improves over imitation baselines, matches the strongest separate-critic baseline in simulation success, improves real-world success, and reduces training compute by $38\%$. Ablations show that decoupling prevents value hallucination, the one-step estimator preserves candidate-ranking fidelity, and self-guided sampling improves long-horizon execution.

Hongzuo Xu, Guansong Pang, Yijie Wang et al.

Isolation forest (iForest) has been emerging as arguably the most popular anomaly detector in recent years due to its general effectiveness across different benchmarks and strong scalability. Nevertheless, its linear axis-parallel isolation method often leads to (i) failure in detecting hard anomalies that are difficult to isolate in high-dimensional/non-linear-separable data space, and (ii) notorious algorithmic bias that assigns unexpectedly lower anomaly scores to artefact regions. These issues contribute to high false negative errors. Several iForest extensions are introduced, but they essentially still employ shallow, linear data partition, restricting their power in isolating true anomalies. Therefore, this paper proposes deep isolation forest. We introduce a new representation scheme that utilises casually initialised neural networks to map original data into random representation ensembles, where random axis-parallel cuts are subsequently applied to perform the data partition. This representation scheme facilitates high freedom of the partition in the original data space (equivalent to non-linear partition on subspaces of varying sizes), encouraging a unique synergy between random representations and random partition-based isolation. Extensive experiments show that our model achieves significant improvement over state-of-the-art isolation-based methods and deep detectors on tabular, graph and time series datasets; our model also inherits desired scalability from iForest.

Hongzuo Xu, Yijie Wang, Songlei Jian et al.

Time series anomaly detection is instrumental in maintaining system availability in various domains. Current work in this research line mainly focuses on learning data normality deeply and comprehensively by devising advanced neural network structures and new reconstruction/prediction learning objectives. However, their one-class learning process can be misled by latent anomalies in training data (i.e., anomaly contamination) under the unsupervised paradigm. Their learning process also lacks knowledge about the anomalies. Consequently, they often learn a biased, inaccurate normality boundary. To tackle these problems, this paper proposes calibrated one-class classification for anomaly detection, realizing contamination-tolerant, anomaly-informed learning of data normality via uncertainty modeling-based calibration and native anomaly-based calibration. Specifically, our approach adaptively penalizes uncertain predictions to restrain irregular samples in anomaly contamination during optimization, while simultaneously encouraging confident predictions on regular samples to ensure effective normality learning. This largely alleviates the negative impact of anomaly contamination. Our approach also creates native anomaly examples via perturbation to simulate time series abnormal behaviors. Through discriminating these dummy anomalies, our one-class learning is further calibrated to form a more precise normality boundary. Extensive experiments on ten real-world datasets show that our model achieves substantial improvement over sixteen state-of-the-art contenders.

Dongsheng Ma, Jiayu Li, Zhengren Wang et al.

Multimodal Large Language Models (MLLMs) have significantly advanced document understanding, yet current Doc-VQA evaluations score only the final answer and leave the supporting evidence unchecked. This answer-only approach masks a critical failure mode: a model can land on the correct answer while grounding it in the wrong passage -- a critical risk in high-stakes domains like law, finance, and medicine, where every conclusion must be traceable to a specific source region. To address this, we introduce CiteVQA, a benchmark that requires models to return element-level bounding-box citations alongside each answer, evaluating both jointly. CiteVQA comprises 1,897 questions across 711 PDFs spanning seven domains and two languages, averaging 40.6 pages per document. To ensure fidelity and scalability, the ground-truth citations are generated by an automated pipeline-which identifies crucial evidence via masking ablation-and are subsequently validated through expert review. At the core of our evaluation is Strict Attributed Accuracy (SAA), which credits a prediction only when the answer and the cited region are both correct. Auditing 20 MLLMs reveals a pervasive Attribution Hallucination: models frequently produce the right answer while citing the wrong region. The strongest system (Gemini-3.1-Pro-Preview) achieves an SAA of only 76.0, and the strongest open-source MLLM reaches just 22.5. Ultimately, towards trustworthy document intelligence, CiteVQA exposes a reliability gap that answer-only evaluations overlook, providing the instrumentation needed to close it. Our repository is available at https://github.com/opendatalab/CiteVQA.

Fan Ding, Yijie Wang, Jianzhu Ma et al.

Provably solving stochastic convex optimization problems with constraints is essential for various problems in science, business, and statistics. Recently proposed XOR-Stochastic Gradient Descent (XOR-SGD) provides a convergence rate guarantee solving the constraints-free version of the problem by leveraging XOR-Sampling. However, the task becomes more difficult when additional equality and inequality constraints are needed to be satisfied. Here we propose XOR-PGD, a novel algorithm based on Projected Gradient Descent (PGD) coupled with the XOR sampler, which is guaranteed to solve the constrained stochastic convex optimization problem still in linear convergence rate by choosing proper step size. We show on both synthetic stochastic inventory management and real-world road network design problems that the rate of constraints satisfaction of the solutions optimized by XOR-PGD is $10\%$ more than the competing approaches in a very large searching space. The improved XOR-PGD algorithm is demonstrated to be more accurate and efficient than both XOR-SGD and SGD coupled with MCMC based samplers. It is also shown to be more scalable with respect to the number of samples and processor cores via experiments with large dimensions.

Xiaoqing Huang, Andersen Ang, Kun Huang et al.

We study estimation of piecewise smooth signals over a graph. We propose a $\ell_{2,0}$-norm penalized Graph Trend Filtering (GTF) model to estimate piecewise smooth graph signals that exhibit inhomogeneous levels of smoothness across the nodes. We prove that the proposed GTF model is simultaneously a k-means clustering on the signal over the nodes and a minimum graph cut on the edges of the graph, where the clustering and the cut share the same assignment matrix. We propose two methods to solve the proposed GTF model: a spectral decomposition method and a method based on simulated annealing. In the experiment on synthetic and real-world datasets, we show that the proposed GTF model has a better performances compared with existing approaches on the tasks of denoising, support recovery and semi-supervised classification. We also show that the proposed GTF model can be solved more efficiently than existing models for the dataset with a large edge set.

Junhua Xi, Yifei Shi, Yijie Wang et al.

Learning-based multi-view stereo (MVS) has by far centered around 3D convolution on cost volumes. Due to the high computation and memory consumption of 3D CNN, the resolution of output depth is often considerably limited. Different from most existing works dedicated to adaptive refinement of cost volumes, we opt to directly optimize the depth value along each camera ray, mimicking the range (depth) finding of a laser scanner. This reduces the MVS problem to ray-based depth optimization which is much more light-weight than full cost volume optimization. In particular, we propose RayMVSNet which learns sequential prediction of a 1D implicit field along each camera ray with the zero-crossing point indicating scene depth. This sequential modeling, conducted based on transformer features, essentially learns the epipolar line search in traditional multi-view stereo. We also devise a multi-task learning for better optimization convergence and depth accuracy. Our method ranks top on both the DTU and the Tanks \& Temples datasets over all previous learning-based methods, achieving overall reconstruction score of 0.33mm on DTU and f-score of 59.48% on Tanks & Temples.

Yijie Wang, Mingjian Hong, Luwen Huangfu et al.

In the realm of Zero-Shot Learning (ZSL), we address biases in Generalized Zero-Shot Learning (GZSL) models, which favor seen data. To counter this, we introduce an end-to-end generative GZSL framework called D$^3$GZSL. This framework respects seen and synthesized unseen data as in-distribution and out-of-distribution data, respectively, for a more balanced model. D$^3$GZSL comprises two core modules: in-distribution dual space distillation (ID$^2$SD) and out-of-distribution batch distillation (O$^2$DBD). ID$^2$SD aligns teacher-student outcomes in embedding and label spaces, enhancing learning coherence. O$^2$DBD introduces low-dimensional out-of-distribution representations per batch sample, capturing shared structures between seen and unseen categories. Our approach demonstrates its effectiveness across established GZSL benchmarks, seamlessly integrating into mainstream generative frameworks. Extensive experiments consistently showcase that D$^3$GZSL elevates the performance of existing generative GZSL methods, underscoring its potential to refine zero-shot learning practices.The code is available at: https://github.com/PJBQ/D3GZSL.git

Yang Wang, Zanyu Shi, Timothy Richardson et al.

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key structures identified by the current explainable GNN models are typically chemically invalid. Furthermore, a threshold needs to be manually selected to pinpoint the key structures from the rest. To overcome the limitations of the current explainable GNN models, we propose our SLGNN, which stands for using Sparse Learning to Graph Neural Networks. Our SLGNN relies on using a chemical-substructure-based graph (where nodes are chemical substructures) to represent a drug molecule. Furthermore, SLGNN incorporates generalized fussed lasso with message-passing algorithms to identify connected subgraphs that are critical for the drug-protein binding prediction. Due to the use of the chemical-substructure-based graph, it is guaranteed that any subgraphs in a drug identified by our SLGNN are chemically valid structures. These structures can be further interpreted as the key chemical structures for the drug to bind to the target protein. We demonstrate the explanatory power of our SLGNN by first showing all the key structures identified by our SLGNN are chemically valid. In addition, we illustrate that the key structures identified by our SLGNN have more predictive power than the key structures identified by the competing methods. At last, we use known drug-protein binding data to show the key structures identified by our SLGNN contain most of the binding sites.

Xiaohui Zhou, Yijie Wang, Hongzuo Xu et al.

Open-set anomaly detection (OSAD) is an emerging paradigm designed to utilize limited labeled data from anomaly classes seen in training to identify both seen and unseen anomalies during testing. Current approaches rely on simple augmentation methods to generate pseudo anomalies that replicate unseen anomalies. Despite being promising in image data, these methods are found to be ineffective in time series data due to the failure to preserve its sequential nature, resulting in trivial or unrealistic anomaly patterns. They are further plagued when the training data is contaminated with unlabeled anomalies. This work introduces $\textbf{IMPACT}$, a novel framework that leverages $\underline{\textbf{i}}$nfluence $\underline{\textbf{m}}$odeling for o$\underline{\textbf{p}}$en-set time series $\underline{\textbf{a}}$nomaly dete$\underline{\textbf{ct}}$ion, to tackle these challenges. The key insight is to $\textbf{i)}$ learn an influence function that can accurately estimate the impact of individual training samples on the modeling, and then $\textbf{ii)}$ leverage these influence scores to generate semantically divergent yet realistic unseen anomalies for time series while repurposing high-influential samples as supervised anomalies for anomaly decontamination. Extensive experiments show that IMPACT significantly outperforms existing state-of-the-art methods, showing superior accuracy under varying OSAD settings and contamination rates.

Yiqin Deng, Zihan Fang, Yijie Wang et al.

This letter investigates computing-accessibility-aware cooperative 3D deployment of multiple UAVs for task completion enhancement, termed CA3D. We first provide a theoretical analysis showing that computing accessibility is the key mechanism linking UAV deployment to delay-constrained task completion, and that UAV inter-spacing creates a fundamental tradeoff between computing-resource accessibility and task completion. We then develop a cooperative 3D deployment design that jointly balances accessible computing capacity, task completion probability, and redundant UAV overlap. Simulation results under heterogeneous computing node capacities show that CA3D consistently outperforms Random, Fixed, and Greedy deployment baselines under both hotspot and random ground user (GU) distributions. Under the hotspot GU distribution, CA3D achieves nearly full task completion, improving the task completion probability by about 3.3x over Random deployment when the number of UAVs is 8. Under a more challenging random GU distribution, CA3D still achieves about 35% higher task completion probability than the best baseline when the number of UAVs is 12. These results demonstrate that computing-accessibility-aware cooperative 3D deployment improves not only task completion but also robustness to GU distribution changes.

Ruiqing Sun, Dawei Feng, Sen Yang et al.

In 3D molecular discovery, optimizing conflicting physicochemical properties while strictly adhering to complex structural constraints constitutes a Constrained Multi-Objective Optimization Problem (CMOP). Solving this remains highly challenging: applying traditional Evolutionary Algorithm (EA) operators directly to 3D coordinates destroys chemical validity, whereas valid 3D diffusion models act as rigid generators unable to adapt to novel objectives without retraining. Moreover, employing traditional EA frameworks causes a severe loss of structural diversity, ultimately impairing algorithmic convergence. To overcome these challenges, we propose the Evolutionary-Guided Diffusion (EGD) operator, which executes crossover and mutation exclusively within the continuous noise space at an appropriate noise intensity. EGD enables topological hybridization while leveraging a pre-trained denoising network to project intermediate states back onto the valid chemical manifold. To tackle Multi-Objective Problems (MOPs), we introduce a Structure-Aware Environmental Selection (SAES) mechanism that explicitly enforces geometric diversity. Building upon this, to specifically solve CMOPs, we develop the Diffusion-based Evolutionary Molecular Optimization (DEMO) framework, utilizing a tri-population architecture with distinct responsibilities to safely navigate disjoint feasible regions. Extensive experiments across single-property targeting, unconstrained MOPs, multi-fragment constrained generation, and 3D protein-ligand docking demonstrate that DEMO comprehensively outperforms train-free guidance methods and EA baselines. Without any model retraining, DEMO successfully discovers highly diverse, chemically valid Pareto frontiers, establishing a robust paradigm for complex 3D molecular optimization.

Junjie Wang, Yunhan Tang, Yijie Wang et al.

Multimodal Large Language Models (MLLMs) have pushed the frontiers of Knowledge-Based Visual Question Answering (KBVQA), yet their reasoning is fundamentally bottlenecked by a reliance on uni-dimensional evidence. This "seeing only the trees, but not the forest" approach prevents robust, multi-faceted understanding. Inspired by the principle of seeing both the forest and trees, we propose Synergos-VQA, a novel synergistic reasoning framework. At its core, Synergos-VQA concurrently generates and fuses three complementary evidence streams at inference time: (1) Holistic Evidence to perceive the entire scene (the "forest"), (2) Structural Evidence from a prototype-driven module to identify key objects (the "trees"), and (3) Causal Evidence from a counterfactual probe to ensure the reasoning is robustly grounded. By synergistically fusing this multi-faceted evidence, our framework achieves a more comprehensive and reliable reasoning process. Extensive experiments show that Synergos-VQA decisively establishes a new state-of-the-art on three challenging benchmarks, including OK-VQA and A-OKVQA. Furthermore, our approach demonstrates strong plug-and-play capabilities, significantly boosting various open-source MLLMs and proving that superior methodological design can outperform sheer model scale.

Xiao Wang, Jia Wang, Yijie Wang et al.

Large language models (LLMs) have achieved impressive results in natural language understanding, yet their reasoning capabilities remain limited when operating as single agents. Multi-Agent Debate (MAD) has been proposed to address this limitation by enabling collaborative reasoning among multiple models in a round-table debate manner. While effective, MAD introduces substantial computational overhead due to the number of agents involved and the frequent communication required. In this paper, we propose MARS (Multi-Agent Review System), a role-based collaboration framework inspired by the review process. In MARS, an author agent generates an initial solution, reviewer agents provide decisions and comments independently, and a meta-reviewer integrates the feedback to make the final decision and guide further revision. This design enhances reasoning quality while avoiding costly reviewer-to-reviewer interactions, thereby controlling token consumption and inference time. We compared MARS with both MAD and other state-of-the-art reasoning strategies across multiple benchmarks. Extensive experiments with different LLMs show that MARS matches the accuracy of MAD while reducing both token usage and inference time by approximately 50\%. Code is available at https://github.com/xwang97/MARS.

Xinglin Xiao, Yijie Wang, Nan Xu et al.

The difficulty of the information extraction task lies in dealing with the task-specific label schemas and heterogeneous data structures. Recent work has proposed methods based on large language models to uniformly model different information extraction tasks. However, these existing methods are deficient in their information extraction capabilities for Chinese languages other than English. In this paper, we propose an end-to-end chat-enhanced instruction tuning framework for universal information extraction (YAYI-UIE), which supports both Chinese and English. Specifically, we utilize dialogue data and information extraction data to enhance the information extraction performance jointly. Experimental results show that our proposed framework achieves state-of-the-art performance on Chinese datasets while also achieving comparable performance on English datasets under both supervised settings and zero-shot settings.

Yijie Wang, Yonghan Sun, Deren Han et al.

The generalized Gearhart-Koshy acceleration is a recent exact affine search technique designed for the method of cyclic projections onto hyperplanes, i.e., the Kaczmarz method. However, its convergence properties, particularly the linear convergence rate, have not been thoroughly established. In this paper, we systematically establish the linear convergence of the generalized Gearhart-Koshy accelerated Kaczmarz method for tensor linear systems, proving that it converges linearly to the unique least-norm solution. Our analysis is general and applies to several popular Kaczmarz variants, including incremental, shuffle-once, and random-reshuffling schemes, and demonstrates that this acceleration approach yields a better convergence upper bound compared to the plain Kaczmarz method. We also propose an efficient Gram-Schmidt-based implementation that computes the next iterate in linear time. Building on this implementation, we establish a connection between this acceleration framework and Arnoldi-type Krylov subspace methods, further highlighting its efficiency and potential. Our theoretical results are supported by numerical experiments.

Yuqing Lan, Chenyang Zhu, Shuaifeng Zhi et al.

The introduction of the neural implicit representation has notably propelled the advancement of online dense reconstruction techniques. Compared to traditional explicit representations, such as TSDF, it improves the mapping completeness and memory efficiency. However, the lack of reconstruction details and the time-consuming learning of neural representations hinder the widespread application of neural-based methods to large-scale online reconstruction. We introduce RemixFusion, a novel residual-based mixed representation for scene reconstruction and camera pose estimation dedicated to high-quality and large-scale online RGB-D reconstruction. In particular, we propose a residual-based map representation comprised of an explicit coarse TSDF grid and an implicit neural module that produces residuals representing fine-grained details to be added to the coarse grid. Such mixed representation allows for detail-rich reconstruction with bounded time and memory budget, contrasting with the overly-smoothed results by the purely implicit representations, thus paving the way for high-quality camera tracking. Furthermore, we extend the residual-based representation to handle multi-frame joint pose optimization via bundle adjustment (BA). In contrast to the existing methods, which optimize poses directly, we opt to optimize pose changes. Combined with a novel technique for adaptive gradient amplification, our method attains better optimization convergence and global optimality. Furthermore, we adopt a local moving volume to factorize the mixed scene representation with a divide-and-conquer design to facilitate efficient online learning in our residual-based framework. Extensive experiments demonstrate that our method surpasses all state-of-the-art ones, including those based either on explicit or implicit representations, in terms of the accuracy of both mapping and tracking on large-scale scenes.

Ruiqing Sun, Dawei Feng, Sheng Qi et al.

Existing evolutionary algorithms for Constrained Multi-objective Optimization Problems (CMOPs) typically treat all constraints uniformly, overlooking their distinct geometric relationships with the true Constrained Pareto Front (CPF). In reality, constraints play different roles: some directly shape the final CPF, some create infeasible obstacles, while others are irrelevant. To exploit this insight, we propose a novel algorithm named RCCMO, which sequentially performs unconstrained exploration, single-constraint exploitation, and full-constraint refinement. The core innovation of RCCMO lies in a constraint prioritization method derived from these geometric insights, seamlessly coupled with a unique dual-directional search mechanism. Specifically, RCCMO first prioritizes constraints that constitute the final CPF, approaching them from the evolutionary direction (optimizing objectives) to locate the CPF directly shaped by single-constraint boundaries. Subsequently, for constraints that merely hinder the population's progress, RCCMO searches from the anti-evolutionary direction (targeting the infeasible boundaries where hindering constraints intersect with the CPF) to effectively discover how these constraints obstruct and form the final CPF. Meanwhile, irrelevant constraints are intentionally bypassed. Furthermore, a series of specialized mechanisms are proposed to accelerate the algorithm's execution, reduce heuristic misjudgments, and dynamically adjust search directions in real time. Extensive experiments on 5 benchmark test suites and 29 real-world CMOPs demonstrate that RCCMO significantly outperforms seven state-of-the-art algorithms.

Nai Yang, Yijie Wang, Fan Wu et al.

Choropleth maps, which utilize color schemes to visualize spatial patterns and trends, are simple yet effective tools for geographic data analysis. As such, color scheme design is a critical aspect of choropleth map creation. The traditional coloring methods offered by GIS tools such as ArcGIS and QGIS are not user-friendly for non-professionals. On the one hand, these tools provide numerous color schemes, making it hard to decide which one best matches the theme. On the other hand, it is difficult to fulfill some ambiguous and personalized coloring needs of users, such as requests for 'summer-like' map colors. To address these shortcomings, we develop a novel system that leverages a large language model and map color design principles to generate contextually relevant and user-aligned choropleth map color schemes. The system follows a three-stage process: Data processing, which provides an overview of the data and classifies the data into meaningful classes; Color Concept Design, where the color theme and color mode are conceptualized based on data characteristics and user intentions; and Color Scheme Design, where specific colors are assigned to classes based on generated color theme, color mode, and user requirements. Our system incorporates an interactive interface, providing necessary visualization for choropleth map color design and allowing users to customize and refine color choices flexibly. Through user studies and evaluations, the system demonstrates acceptable usability, accuracy, and flexibility, with users highlighting the tool's efficiency and ease of use.

Zanyu Shi, Yang Wang, Pathum Weerawarna et al.

Explainable artificial intelligence (XAI) approaches have been increasingly applied in drug discovery to learn molecular representations and identify substructures driving property predictions. However, building end-to-end explainable models for structure-activity relationship (SAR) modeling for compound property prediction faces many challenges, such as the limited number of compound-protein interaction activity data for specific protein targets, and plenty of subtle changes in molecular configuration sites significantly affecting molecular properties. We exploit pairs of molecules with activity cliffs that share scaffolds but differ at substituent sites, characterized by large potency differences for specific protein targets. We propose a framework by implementing graph neural networks (GNNs) to leverage property and structure information from activity cliff pairs to predict compound-protein affinity (i.e., half maximal inhibitory concentration, IC50). To enhance model performance and explainability, we train GNNs with structure-aware loss functions using group lasso and sparse group lasso regularizations, which prune and highlight molecular subgraphs relevant to activity differences. We applied this framework to activity cliff data of molecules targeting three proto-oncogene tyrosine-protein kinase Src proteins (PDB IDs: 1O42, 2H8H, 4MXO). Our approach improved property prediction by integrating common and uncommon node information with sparse group lasso, as reflected in reduced root mean squared error (RMSE) and improved Pearson's correlation coefficient (PCC). Applying regularizations also enhances feature attribution for GNN by boosting graph-level global direction scores and improving atom-level coloring accuracy. These advances strengthen model interpretability in drug discovery pipelines, particularly for identifying critical molecular substructures in lead optimization.

Yuqing Lan, Chenyang Zhu, Zhirui Gao et al.

Open-vocabulary 3D object detection has gained significant interest due to its critical applications in autonomous driving and embodied AI. Existing detection methods, whether offline or online, typically rely on dense point cloud reconstruction, which imposes substantial computational overhead and memory constraints, hindering real-time deployment in downstream tasks. To address this, we propose a novel reconstruction-free online framework tailored for memory-efficient and real-time 3D detection. Specifically, given streaming posed RGB-D video input, we leverage Cubify Anything as a pre-trained visual foundation model (VFM) for single-view 3D object detection by bounding boxes, coupled with CLIP to capture open-vocabulary semantics of detected objects. To fuse all detected bounding boxes across different views into a unified one, we employ an association module for correspondences of multi-views and an optimization module to fuse the 3D bounding boxes of the same instance predicted in multi-views. The association module utilizes 3D Non-Maximum Suppression (NMS) and a box correspondence matching module, while the optimization module uses an IoU-guided efficient random optimization technique based on particle filtering to enforce multi-view consistency of the 3D bounding boxes while minimizing computational complexity. Extensive experiments on ScanNetV2 and CA-1M datasets demonstrate that our method achieves state-of-the-art performance among online methods. Benefiting from this novel reconstruction-free paradigm for 3D object detection, our method exhibits great generalization abilities in various scenarios, enabling real-time perception even in environments exceeding 1000 square meters.

Hongzuo Xu, Yijie Wang, Juhui Wei et al.

Due to the unsupervised nature of anomaly detection, the key to fueling deep models is finding supervisory signals. Different from current reconstruction-guided generative models and transformation-based contrastive models, we devise novel data-driven supervision for tabular data by introducing a characteristic -- scale -- as data labels. By representing varied sub-vectors of data instances, we define scale as the relationship between the dimensionality of original sub-vectors and that of representations. Scales serve as labels attached to transformed representations, thus offering ample labeled data for neural network training. This paper further proposes a scale learning-based anomaly detection method. Supervised by the learning objective of scale distribution alignment, our approach learns the ranking of representations converted from varied subspaces of each data instance. Through this proxy task, our approach models inherent regularities and patterns within data, which well describes data "normality". Abnormal degrees of testing instances are obtained by measuring whether they fit these learned patterns. Extensive experiments show that our approach leads to significant improvement over state-of-the-art generative/contrastive anomaly detection methods.

Andersen Ang, Jianzhu Ma, Nianjun Liu et al.

We consider the problem of projecting a vector onto the so-called k-capped simplex, which is a hyper-cube cut by a hyperplane. For an n-dimensional input vector with bounded elements, we found that a simple algorithm based on Newton's method is able to solve the projection problem to high precision with a complexity roughly about O(n), which has a much lower computational cost compared with the existing sorting-based methods proposed in the literature. We provide a theory for partial explanation and justification of the method. We demonstrate that the proposed algorithm can produce a solution of the projection problem with high precision on large scale datasets, and the algorithm is able to significantly outperform the state-of-the-art methods in terms of runtime (about 6-8 times faster than a commercial software with respect to CPU time for input vector with 1 million variables or more). We further illustrate the effectiveness of the proposed algorithm on solving sparse regression in a bioinformatics problem. Empirical results on the GWAS dataset (with 1,500,000 single-nucleotide polymorphisms) show that, when using the proposed method to accelerate the Projected Quasi-Newton (PQN) method, the accelerated PQN algorithm is able to handle huge-scale regression problem and it is more efficient (about 3-6 times faster) than the current state-of-the-art methods.

Zhiyue Wu, Hongzuo Xu, Guansong Pang et al.

DRAM failure prediction is a vital task in AIOps, which is crucial to maintain the reliability and sustainable service of large-scale data centers. However, limited work has been done on DRAM failure prediction mainly due to the lack of public available datasets. This paper presents a comprehensive empirical evaluation of diverse machine learning techniques for DRAM failure prediction using a large-scale multi-source dataset, including more than three millions of records of kernel, address, and mcelog data, provided by Alibaba Cloud through PAKDD 2021 competition. Particularly, we first formulate the problem as a multi-class classification task and exhaustively evaluate seven popular/state-of-the-art classifiers on both the individual and multiple data sources. We then formulate the problem as an unsupervised anomaly detection task and evaluate three state-of-the-art anomaly detectors. Further, based on the empirical results and our experience of attending this competition, we discuss major challenges and present future research opportunities in this task.

Yijie Wang, Viet Anh Nguyen, Grani A. Hanasusanto

We propose a distributionally robust classification model with a fairness constraint that encourages the classifier to be fair in view of the equality of opportunity criterion. We use a type-$\infty$ Wasserstein ambiguity set centered at the empirical distribution to model distributional uncertainty and derive a conservative reformulation for the worst-case equal opportunity unfairness measure. We establish that the model is equivalent to a mixed binary optimization problem, which can be solved by standard off-the-shelf solvers. To improve scalability, we further propose a convex, hinge-loss-based model for large problem instances whose reformulation does not incur any binary variables. Moreover, we also consider the distributionally robust learning problem with a generic ground transportation cost to hedge against the uncertainties in the label and sensitive attribute. Finally, we numerically demonstrate that our proposed approaches improve fairness with negligible loss of predictive accuracy.

Li Cheng, Yijie Wang, Xinwang Liu et al.

Feature selection places an important role in improving the performance of outlier detection, especially for noisy data. Existing methods usually perform feature selection and outlier scoring separately, which would select feature subsets that may not optimally serve for outlier detection, leading to unsatisfying performance. In this paper, we propose an outlier detection ensemble framework with embedded feature selection (ODEFS), to address this issue. Specifically, for each random sub-sampling based learning component, ODEFS unifies feature selection and outlier detection into a pairwise ranking formulation to learn feature subsets that are tailored for the outlier detection method. Moreover, we adopt the thresholded self-paced learning to simultaneously optimize feature selection and example selection, which is helpful to improve the reliability of the training set. After that, we design an alternate algorithm with proved convergence to solve the resultant optimization problem. In addition, we analyze the generalization error bound of the proposed framework, which provides theoretical guarantee on the method and insightful practical guidance. Comprehensive experimental results on 12 real-world datasets from diverse domains validate the superiority of the proposed ODEFS.

Xiuye Gu, Yijie Wang, Chongruo wu et al.

We present a novel deep neural network architecture for end-to-end scene flow estimation that directly operates on large-scale 3D point clouds. Inspired by Bilateral Convolutional Layers (BCL), we propose novel DownBCL, UpBCL, and CorrBCL operations that restore structural information from unstructured point clouds, and fuse information from two consecutive point clouds. Operating on discrete and sparse permutohedral lattice points, our architectural design is parsimonious in computational cost. Our model can efficiently process a pair of point cloud frames at once with a maximum of 86K points per frame. Our approach achieves state-of-the-art performance on the FlyingThings3D and KITTI Scene Flow 2015 datasets. Moreover, trained on synthetic data, our approach shows great generalization ability on real-world data and on different point densities without fine-tuning.