Xiaoxiao Wang

Joseph Musielewicz, Xiaoxiao Wang, Tian Tian et al.

Machine learning approaches have the potential to approximate Density Functional Theory (DFT) for atomistic simulations in a computationally efficient manner, which could dramatically increase the impact of computational simulations on real-world problems. However, they are limited by their accuracy and the cost of generating labeled data. Here, we present an online active learning framework for accelerating the simulation of atomic systems efficiently and accurately by incorporating prior physical information learned by large-scale pre-trained graph neural network models from the Open Catalyst Project. Accelerating these simulations enables useful data to be generated more cheaply, allowing better models to be trained and more atomistic systems to be screened. We also present a method of comparing local optimization techniques on the basis of both their speed and accuracy. Experiments on 30 benchmark adsorbate-catalyst systems show that our method of transfer learning to incorporate prior information from pre-trained models accelerates simulations by reducing the number of DFT calculations by 91%, while meeting an accuracy threshold of 0.02 eV 93% of the time. Finally, we demonstrate a technique for leveraging the interactive functionality built in to VASP to efficiently compute single point calculations within our online active learning framework without the significant startup costs. This allows VASP to work in tandem with our framework while requiring 75% fewer self-consistent cycles than conventional single point calculations. The online active learning implementation, and examples using the VASP interactive code, are available in the open source FINETUNA package on Github.

Xiaoxiao Wang, Fanyu Meng, Xin Liu et al.

Explainability plays an increasingly important role in machine learning. Furthermore, humans view the world through a causal lens and thus prefer causal explanations over associational ones. Therefore, in this paper, we develop a causal explanation mechanism that quantifies the causal importance of states on actions and such importance over time. We also demonstrate the advantages of our mechanism over state-of-the-art associational methods in terms of RL policy explanation through a series of simulation studies, including crop irrigation, Blackjack, collision avoidance, and lunar lander.

Xiaoxiao Wang, Chunxiao Li, Junying Wang et al.

As comprehensive large model evaluation becomes prohibitively expensive, predicting model performance from limited observations has become essential. However, existing statistical methods struggle with pattern shifts, data sparsity, and lack of explanation, while pure LLM methods remain unreliable. We propose STAR, a framework that bridges data-driven STatistical expectations with knowledge-driven Agentic Reasoning. STAR leverages specialized retrievers to gather external knowledge and embeds semantic features into Constrained Probabilistic Matrix Factorization (CPMF) to generate statistical expectations with uncertainty. A reasoning module guided by Expectation Violation Theory (EVT) then refines predictions through intra-family analysis, cross-model comparison, and credibility-aware aggregation, producing adjustments with traceable explanations. Extensive experiments show that STAR consistently outperforms all baselines on both score-based and rank-based metrics, delivering a 14.46% gain in total score over the strongest statistical method under extreme sparsity, with only 1--2 observed scores per test model.

Sijie Ruan, Jinyu Li, Jia Wei et al.

Spatio-temporal epidemic forecasting is critical for public health management, yet existing methods often struggle with insensitivity to weak epidemic signals, over-simplified spatial relations, and unstable parameter estimation. To address these challenges, we propose the Spatio-Temporal priOr-aware Epidemic Predictor (STOEP), a novel hybrid framework that integrates implicit spatio-temporal priors and explicit expert priors. STOEP consists of three key components: (1) Case-aware Adjacency Learning (CAL), which dynamically adjusts mobility-based regional dependencies using historical infection patterns; (2) Space-informed Parameter Estimating (SPE), which employs learnable spatial priors to amplify weak epidemic signals; and (3) Filter-based Mechanistic Forecasting (FMF), which uses an expert-guided adaptive thresholding strategy to regularize epidemic parameters. Extensive experiments on real-world COVID-19 and influenza datasets demonstrate that STOEP outperforms the best baseline by 11.1% in RMSE. The system has been deployed at one provincial CDC in China to facilitate downstream applications.

Xiaoxiao Wang, Nader Bouacida, Xueying Guo et al.

In this paper, we propose and study opportunistic reinforcement learning - a new variant of reinforcement learning problems where the regret of selecting a suboptimal action varies under an external environmental condition known as the variation factor. When the variation factor is low, so is the regret of selecting a suboptimal action and vice versa. Our intuition is to exploit more when the variation factor is high, and explore more when the variation factor is low. We demonstrate the benefit of this novel framework for finite-horizon episodic MDPs by designing and evaluating OppUCRL2 and OppPSRL algorithms. Our algorithms dynamically balance the exploration-exploitation trade-off for reinforcement learning by introducing variation factor-dependent optimism to guide exploration. We establish an $\tilde{O}(HS \sqrt{AT})$ regret bound for the OppUCRL2 algorithm and show through simulations that both OppUCRL2 and OppPSRL algorithm outperform their original corresponding algorithms.

Haoyi Sun, Xiaoxiao Wang, Ning Mao et al.

Vision-Language Models (VLMs) have shown remarkable capabilities in joint vision-language understanding, but their large scale poses significant challenges for deployment in resource-constrained scenarios. Knowledge Distillation (KD) offers a viable way to improve model capabilities without increasing model size or data requirements, making deployment more efficient. However, applying KD to VLMs is challenged by modality-specific supervision: although multimodal knowledge in VLMs is fused within the language space, current methods supervise each modality separately without explicitly addressing multimodal alignment, leading to inconsistent multimodal knowledge transfer. To address this, we propose Switch-KD, a visual-switch distillation framework that unifies vision-language knowledge transfer within a shared text-probability space. Switch-KD comprises two key components: (1) Visual-Switch Distillation, which switches the student's visual outputs into the teacher's language pathway to construct cross-modal probabilistic references for implicit visual knowledge transfer; and (2) Dynamic Bi-directional Logits Difference (DBiLD) loss, which adaptively aligns informative probability regions while preserving the distributional structures of teacher and student through bidirectional supervision. Guided by Switch-KD, a 0.5B TinyLLaVA effectively distills rich multimodal knowledge from its 3B teacher, yielding an average improvement of 3.6 points across 10 multimodal benchmarks without any architectural modification.

Xiuwen Wu, Rongjie Hu, Jie Liang et al.

Eye-tracking research has proven valuable in understanding numerous cognitive functions. Recently, Frey et al. provided an exciting deep learning method for learning eye movements from fMRI data. However, it needed to co-register fMRI into standard space to obtain eyeballs masks, and thus required additional templates and was time consuming. To resolve this issue, in this paper, we propose a framework named MRGazer for predicting eye gaze points from fMRI in individual space. The MRGazer consisted of eyeballs extraction module and a residual network-based eye gaze prediction. Compared to the previous method, the proposed framework skips the fMRI co-registration step, simplifies the processing protocol and achieves end-to-end eye gaze regression. The proposed method achieved superior performance in a variety of eye movement tasks than the co-registration-based method, and delivered objective results within a shorter time (~ 0.02 Seconds for each volume) than prior method (~0.3 Seconds for each volume).

Boming Miao, Chunxiao Li, Xiaoxiao Wang et al.

Diffusion models have achieved impressive success in generating photorealistic images, but challenges remain in ensuring precise semantic alignment with input prompts. Optimizing the initial noisy latent offers a more efficient alternative to modifying model architectures or prompt engineering for improving semantic alignment. A latest approach, InitNo, refines the initial noisy latent by leveraging attention maps; however, these maps capture only limited information, and the effectiveness of InitNo is highly dependent on the initial starting point, as it tends to converge on a local optimum near this point. To this end, this paper proposes leveraging the language comprehension capabilities of large vision-language models (LVLMs) to guide the optimization of the initial noisy latent, and introduces the Noise Diffusion process, which updates the noisy latent to generate semantically faithful images while preserving distribution consistency. Furthermore, we provide a theoretical analysis of the condition under which the update improves semantic faithfulness. Experimental results demonstrate the effectiveness and adaptability of our framework, consistently enhancing semantic alignment across various diffusion models. The code is available at https://github.com/Bomingmiao/NoiseDiffusion.

Chunxiao Li, Xiaoxiao Wang, Boming Miao et al.

Image classification serves as the cornerstone of computer vision, traditionally achieved through discriminative models based on deep neural networks. Recent advancements have introduced classification methods derived from generative models, which offer the advantage of zero-shot classification. However, these methods suffer from two main drawbacks: high computational overhead and inferior performance compared to discriminative models. Inspired by the coordinated cognitive processes of rapid-slow pathway interactions in the human brain during visual signal recognition, we propose the Diffusion-Based Discriminative Model Enhancement Framework (DBMEF). This framework seamlessly integrates discriminative and generative models in a training-free manner, leveraging discriminative models for initial predictions and endowing deep neural networks with rethinking capabilities via diffusion models. Consequently, DBMEF can effectively enhance the classification accuracy and generalization capability of discriminative models in a plug-and-play manner. We have conducted extensive experiments across 17 prevalent deep model architectures with different training methods, including both CNN-based models such as ResNet and Transformer-based models like ViT, to demonstrate the effectiveness of the proposed DBMEF. Specifically, the framework yields a 1.51\% performance improvement for ResNet-50 on the ImageNet dataset and 3.02\% on the ImageNet-A dataset. In conclusion, our research introduces a novel paradigm for image classification, demonstrating stable improvements across different datasets and neural networks. The code is available at https://github.com/ChunXiaostudy/DBMEF.

Yuxuan Yin, Xiaoxiao Wang, Rebecca Chen et al.

Predicting the minimum operating voltage ($V_{min}$) of chips is one of the important techniques for improving the manufacturing testing flow, as well as ensuring the long-term reliability and safety of in-field systems. Current $V_{min}$ prediction methods often provide only point estimates, necessitating additional techniques for constructing prediction confidence intervals to cover uncertainties caused by different sources of variations. While some existing techniques offer region predictions, but they rely on certain distributional assumptions and/or provide no coverage guarantees. In response to these limitations, we propose a novel distribution-free $V_{min}$ interval estimation methodology possessing a theoretical guarantee of coverage. Our approach leverages conformalized quantile regression and on-chip monitors to generate reliable prediction intervals. We demonstrate the effectiveness of the proposed method on an industrial 5nm automotive chip dataset. Moreover, we show that the use of on-chip monitors can reduce the interval length significantly for $V_{min}$ prediction.

Chunxiao Li, Xiaoxiao Wang, Meiling Li et al.

With the rapid advancement of generative models, highly realistic image synthesis has posed new challenges to digital security and media credibility. Although AI-generated image detection methods have partially addressed these concerns, a substantial research gap remains in evaluating their performance under complex real-world conditions. This paper introduces the Real-World Robustness Dataset (RRDataset) for comprehensive evaluation of detection models across three dimensions: 1) Scenario Generalization: RRDataset encompasses high-quality images from seven major scenarios (War and Conflict, Disasters and Accidents, Political and Social Events, Medical and Public Health, Culture and Religion, Labor and Production, and everyday life), addressing existing dataset gaps from a content perspective. 2) Internet Transmission Robustness: examining detector performance on images that have undergone multiple rounds of sharing across various social media platforms. 3) Re-digitization Robustness: assessing model effectiveness on images altered through four distinct re-digitization methods. We benchmarked 17 detectors and 10 vision-language models (VLMs) on RRDataset and conducted a large-scale human study involving 192 participants to investigate human few-shot learning capabilities in detecting AI-generated images. The benchmarking results reveal the limitations of current AI detection methods under real-world conditions and underscore the importance of drawing on human adaptability to develop more robust detection algorithms.

Yueyang Wu, Sinan Yang, Yanming Wang et al.

In recent years,the application of deep learning in task functional Magnetic Resonance Imaging (tfMRI) decoding has led to significant advancements. However,most studies remain constrained by assumption of temporal stationarity in neural activity,resulting in predominantly block-wise analysis with limited temporal resolution on the order of tens of seconds. This limitation restricts the ability to decode cognitive functions in detail. To address these limitations, this study proposes a deep neural network designed for volume-wise identification of task states within tfMRI data,thereby overcoming the constraints of conventional methods. Evaluated on Human Connectome Project (HCP) motor and gambling tfMRI datasets,the model achieved impressive mean accuracy rates of 94.0% and 79.6%,respectively. These results demonstrate a substantial enhancement in temporal resolution,enabling more detailed exploration of cognitive processes. The study further employs visualization algorithms to investigate dynamic brain mappings during different tasks,marking a significant step forward in deep learning-based frame-level tfMRI decoding. This approach offers new methodologies and tools for examining dynamic changes in brain activities and understanding the underlying cognitive mechanisms.

Bingke Zhu, Xiaoxiao Wang, Minghui Jia et al.

Stellar flare events are critical observational samples for astronomical research; however, recorded flare events remain limited. Stellar flare forecasting can provide additional flare event samples to support research efforts. Despite this potential, no specialized models for stellar flare forecasting have been proposed to date. In this paper, we present extensive experimental evidence demonstrating that both stellar physical properties and historical flare records are valuable inputs for flare forecasting tasks. We then introduce FLARE (Forecasting Light-curve-based Astronomical Records via features Ensemble), the first-of-its-kind large model specifically designed for stellar flare forecasting. FLARE integrates stellar physical properties and historical flare records through a novel Soft Prompt Module and Residual Record Fusion Module. Our experiments on the publicly available Kepler light curve dataset demonstrate that FLARE achieves superior performance compared to other methods across all evaluation metrics. Finally, we validate the forecast capability of our model through a comprehensive case study.

Zhoufan Jiang, Yanming Wang, ChenWei Shi et al.

Decoding brain cognitive states from neuroimaging signals is an important topic in neuroscience. In recent years, deep neural networks (DNNs) have been recruited for multiple brain state decoding and achieved good performance. However, the open question of how to interpret the DNN black box remains unanswered. Capitalizing on advances in machine learning, we integrated attention modules into brain decoders to facilitate an in-depth interpretation of DNN channels. A 4D convolution operation was also included to extract temporo-spatial interaction within the fMRI signal. The experiments showed that the proposed model obtains a very high accuracy (97.4%) and outperforms previous researches on the 7 different task benchmarks from the Human Connectome Project (HCP) dataset. The visualization analysis further illustrated the hierarchical emergence of task-specific masks with depth. Finally, the model was retrained to regress individual traits within the HCP and to classify viewing images from the BOLD5000 dataset, respectively. Transfer learning also achieves good performance. A further visualization analysis shows that, after transfer learning, low-level attention masks remained similar to the source domain, whereas high-level attention masks changed adaptively. In conclusion, the proposed 4D model with attention module performed well and facilitated interpretation of DNNs, which is helpful for subsequent research.

Albara Ah Ramli, Rex Liu, Rahul Krishnamoorthy et al.

Amyotrophic lateral sclerosis (ALS) is a progressive neurodegenerative disease of the brain and the spinal cord, which leads to paralysis of motor functions. Patients retain their ability to blink, which can be used for communication. Here, We present an Artificial Intelligence (AI) system that uses eye-blinks to communicate with the outside world, running on real-time Internet-of-Things (IoT) devices. The system uses a Convolutional Neural Network (CNN) to find the blinking pattern, which is defined as a series of Open and Closed states. Each pattern is mapped to a collection of words that manifest the patient's intent. To investigate the best trade-off between accuracy and latency, we investigated several Convolutional Network architectures, such as ResNet, SqueezeNet, DenseNet, and InceptionV3, and evaluated their performance. We found that the InceptionV3 architecture, after hyper-parameter fine-tuning on the specific task led to the best performance with an accuracy of 99.20% and 94ms latency. This work demonstrates how the latest advances in deep learning architectures can be adapted for clinical systems that ameliorate the patient's quality of life regardless of the point-of-care.

Qintao Hu, Lijun Zhou, Xiaoxiao Wang et al.

Modern visual trackers usually construct online learning models under the assumption that the feature response has a Gaussian distribution with target-centered peak response. Nevertheless, such an assumption is implausible when there is progressive interference from other targets and/or background noise, which produce sub-peaks on the tracking response map and cause model drift. In this paper, we propose a rectified online learning approach for sub-peak response suppression and peak response enforcement and target at handling progressive interference in a systematic way. Our approach, referred to as SPSTracker, applies simple-yet-efficient Peak Response Pooling (PRP) to aggregate and align discriminative features, as well as leveraging a Boundary Response Truncation (BRT) to reduce the variance of feature response. By fusing with multi-scale features, SPSTracker aggregates the response distribution of multiple sub-peaks to a single maximum peak, which enforces the discriminative capability of features for robust object tracking. Experiments on the OTB, NFS and VOT2018 benchmarks demonstrate that SPSTrack outperforms the state-of-the-art real-time trackers with significant margins.

Zhengzheng Tu, Tian Xia, Chenglong Li et al.

Image saliency detection is an active research topic in the community of computer vision and multimedia. Fusing complementary RGB and thermal infrared data has been proven to be effective for image saliency detection. In this paper, we propose an effective approach for RGB-T image saliency detection. Our approach relies on a novel collaborative graph learning algorithm. In particular, we take superpixels as graph nodes, and collaboratively use hierarchical deep features to jointly learn graph affinity and node saliency in a unified optimization framework. Moreover, we contribute a more challenging dataset for the purpose of RGB-T image saliency detection, which contains 1000 spatially aligned RGB-T image pairs and their ground truth annotations. Extensive experiments on the public dataset and the newly created dataset suggest that the proposed approach performs favorably against the state-of-the-art RGB-T saliency detection methods.

Xueying Guo, Xiaoxiao Wang, Xin Liu

In this paper, we propose and study opportunistic contextual bandits - a special case of contextual bandits where the exploration cost varies under different environmental conditions, such as network load or return variation in recommendations. When the exploration cost is low, so is the actual regret of pulling a sub-optimal arm (e.g., trying a suboptimal recommendation). Therefore, intuitively, we could explore more when the exploration cost is relatively low and exploit more when the exploration cost is relatively high. Inspired by this intuition, for opportunistic contextual bandits with Linear payoffs, we propose an Adaptive Upper-Confidence-Bound algorithm (AdaLinUCB) to adaptively balance the exploration-exploitation trade-off for opportunistic learning. We prove that AdaLinUCB achieves O((log T)^2) problem-dependent regret upper bound, which has a smaller coefficient than that of the traditional LinUCB algorithm. Moreover, based on both synthetic and real-world dataset, we show that AdaLinUCB significantly outperforms other contextual bandit algorithms, under large exploration cost fluctuations.

Xiaoxiao Wang, Xueying Guo, Jie Chuai et al.

Cellular network configuration plays a critical role in network performance. In current practice, network configuration depends heavily on field experience of engineers and often remains static for a long period of time. This practice is far from optimal. To address this limitation, online-learning-based approaches have great potentials to automate and optimize network configuration. Learning-based approaches face the challenges of learning a highly complex function for each base station and balancing the fundamental exploration-exploitation tradeoff while minimizing the exploration cost. Fortunately, in cellular networks, base stations (BSs) often have similarities even though they are not identical. To leverage such similarities, we propose kernel-based multi-BS contextual bandit algorithm based on multi-task learning. In the algorithm, we leverage the similarity among different BSs defined by conditional kernel embedding. We present theoretical analysis of the proposed algorithm in terms of regret and multi-task-learning efficiency. We evaluate the effectiveness of our algorithm based on a simulator built by real traces.