Cong Wang

Hongwei Jin, George Papadimitriou, Krishnan Raghavan et al.

Anomaly detection in computational workflows is critical for ensuring system reliability and security. However, traditional rule-based methods struggle to detect novel anomalies. This paper leverages large language models (LLMs) for workflow anomaly detection by exploiting their ability to learn complex data patterns. Two approaches are investigated: 1) supervised fine-tuning (SFT), where pre-trained LLMs are fine-tuned on labeled data for sentence classification to identify anomalies, and 2) in-context learning (ICL) where prompts containing task descriptions and examples guide LLMs in few-shot anomaly detection without fine-tuning. The paper evaluates the performance, efficiency, generalization of SFT models, and explores zero-shot and few-shot ICL prompts and interpretability enhancement via chain-of-thought prompting. Experiments across multiple workflow datasets demonstrate the promising potential of LLMs for effective anomaly detection in complex executions.

Hongwei Jin, Krishnan Raghavan, George Papadimitriou et al.

Anomaly detection is the task of identifying abnormal behavior of a system. Anomaly detection in computational workflows is of special interest because of its wide implications in various domains such as cybersecurity, finance, and social networks. However, anomaly detection in computational workflows~(often modeled as graphs) is a relatively unexplored problem and poses distinct challenges. For instance, when anomaly detection is performed on graph data, the complex interdependency of nodes and edges, the heterogeneity of node attributes, and edge types must be accounted for. Although the use of graph neural networks can help capture complex inter-dependencies, the scarcity of labeled anomalous examples from workflow executions is still a significant challenge. To address this problem, we introduce an autoencoder-driven self-supervised learning~(SSL) approach that learns a summary statistic from unlabeled workflow data and estimates the normal behavior of the computational workflow in the latent space. In this approach, we combine generative and contrastive learning objectives to detect outliers in the summary statistics. We demonstrate that by estimating the distribution of normal behavior in the latent space, we can outperform state-of-the-art anomaly detection methods on our benchmark datasets.

Cong Wang, Eric Florin, Hsing-Yin Chang et al.

With X-ray free-electron lasers (XFELs), it is possible to determine the three-dimensional structure of noncrystalline nanoscale particles using X-ray single-particle imaging (SPI) techniques at room temperature. Classifying SPI scattering patterns, or "speckles", to extract single hits that are needed for real-time vetoing and three-dimensional reconstruction poses a challenge for high data rate facilities like European XFEL and LCLS-II-HE. Here, we introduce SpeckleNN, a unified embedding model for real-time speckle pattern classification with limited labeled examples that can scale linearly with dataset size. Trained with twin neural networks, SpeckleNN maps speckle patterns to a unified embedding vector space, where similarity is measured by Euclidean distance. We highlight its few-shot classification capability on new never-seen samples and its robust performance despite only tens of labels per classification category even in the presence of substantial missing detector areas. Without the need for excessive manual labeling or even a full detector image, our classification method offers a great solution for real-time high-throughput SPI experiments.

Hongwei Yao, Yun Xia, Shuo Shao et al.

Large language models (LLMs) increasingly employ guardrails to enforce ethical, legal, and application-specific constraints on their outputs. While effective at mitigating harmful responses, these guardrails introduce a new class of vulnerabilities by exposing observable decision patterns. In this work, we present the first study of black-box LLM guardrail reverse-engineering attacks. We propose Guardrail Reverse-engineering Attack (GRA), a reinforcement learning-based framework that leverages genetic algorithm-driven data augmentation to approximate the decision-making policy of victim guardrails. By iteratively collecting input-output pairs, prioritizing divergence cases, and applying targeted mutations and crossovers, our method incrementally converges toward a high-fidelity surrogate of the victim guardrail. We evaluate GRA on three widely deployed commercial systems, namely ChatGPT, DeepSeek, and Qwen3, and demonstrate that it achieves an rule matching rate exceeding 0.92 while requiring less than $85 in API costs. These findings underscore the practical feasibility of guardrail extraction and highlight significant security risks for current LLM safety mechanisms. Our findings expose critical vulnerabilities in current guardrail designs and highlight the urgent need for more robust defense mechanisms in LLM deployment.

Wen-Bo Xie, Yan-Li Lee, Cong Wang et al.

Clustering is a fundamental analysis tool aiming at classifying data points into groups based on their similarity or distance. It has found successful applications in all natural and social sciences, including biology, physics, economics, chemistry, astronomy, psychology, and so on. Among numerous existent algorithms, hierarchical clustering algorithms are of a particular advantage as they can provide results under different resolutions without any predetermined number of clusters and unfold the organization of resulted clusters. At the same time, they suffer a variety of drawbacks and thus are either time-consuming or inaccurate. We propose a novel hierarchical clustering approach on the basis of a simple hypothesis that two reciprocal nearest data points should be grouped in one cluster. Extensive tests on data sets across multiple domains show that our method is much faster and more accurate than the state-of-the-art benchmarks. We further extend our method to deal with the community detection problem in real networks, achieving remarkably better results in comparison with the well-known Girvan-Newman algorithm.