Hongwei Jin

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.

Hongwei Jin, Kibaek Kim, Jonghwan Kwon

The complexity of traditional power system analysis workflows presents significant barriers to efficient decision-making in modern electric grids. This paper presents GridMind, a multi-agent AI system that integrates Large Language Models (LLMs) with deterministic engineering solvers to enable conversational scientific computing for power system analysis. The system employs specialized agents coordinating AC Optimal Power Flow and N-1 contingency analysis through natural language interfaces while maintaining numerical precision via function calls. GridMind addresses workflow integration, knowledge accessibility, context preservation, and expert decision-support augmentation. Experimental evaluation on IEEE test cases demonstrates that the proposed agentic framework consistently delivers correct solutions across all tested language models, with smaller LLMs achieving comparable analytical accuracy with reduced computational latency. This work establishes agentic AI as a viable paradigm for scientific computing, demonstrating how conversational interfaces can enhance accessibility while preserving numerical rigor essential for critical engineering applications.

Prachi Jadhav, Hongwei Jin, Ewa Deelman et al.

High-Performance Computing (HPC) job scheduling involves balancing conflicting objectives such as minimizing makespan, reducing wait times, optimizing resource use, and ensuring fairness. Traditional methods, including heuristic-based, e.g., First-Come-First-Served (FJFS) and Shortest Job First (SJF), or intensive optimization techniques, often lack adaptability to dynamic workloads and, more importantly, cannot simultaneously optimize multiple objectives in HPC systems. To address this, we propose a novel Large Language Model (LLM)-based scheduler using a ReAct-style framework (Reason + Act), enabling iterative, interpretable decision-making. The system incorporates a scratchpad memory to track scheduling history and refine decisions via natural language feedback, while a constraint enforcement module ensures feasibility and safety. We evaluate our approach using OpenAI's O4-Mini and Anthropic's Claude 3.7 across seven real-world HPC workload scenarios, including heterogeneous mixes, bursty patterns, and adversarial cases etc. Comparisons against FCFS, SJF, and Google OR-Tools (on 10 to 100 jobs) reveal that LLM-based scheduling effectively balances multiple objectives while offering transparent reasoning through natural language traces. The method excels in constraint satisfaction and adapts to diverse workloads without domain-specific training. However, a trade-off between reasoning quality and computational overhead challenges real-time deployment. This work presents the first comprehensive study of reasoning-capable LLMs for HPC scheduling, demonstrating their potential to handle multiobjective optimization while highlighting limitations in computational efficiency. The findings provide insights into leveraging advanced language models for complex scheduling problems in dynamic HPC environments.