arXiv subjects

Hongwei Jin

Publications and source records attributed to Hongwei Jin.

At least 19 recordsLinked to original sources

arXiv2026

LUMINA: A Grid Foundation Model for Benchmarking AC Optimal Power Flow Surrogate Learning

AC optimal power flow (ACOPF) is foundational yet computationally expensive in power grid operations, driving learning-based surrogates for large-scale grid analysis. These surrogates, however, often fail to generalize across network topologies, a critical gap for deployment on grids not seen during training and for routine operational what-if studies. We introduce LUMINA-Bench, a comprehensive benchmark suite for ACOPF surrogate learning covering multi-topology pretraining, transfer, and adaptation. The benchmark evaluates homogeneous and heterogeneous architectures under single- and multi-topology learning settings using unified metrics that capture both predictive accuracy and physics-informed constraint violations. We additionally compare constraint-aware training objectives, including MSE, augmented Lagrangian, and violation-based Lagrangian losses, to characterize accuracy-robustness trade-offs across settings. Data processing, training, and evaluation frameworks are open-sourced as the LUMINA suite to support reproducibility and accelerate future research on feasibility-aware OPF surrogates.

cs.LG↗

arXiv2026

Towards Systematic Generalization for Power Grid Optimization Problems

AC Optimal Power Flow (ACOPF) and Security-Constrained Unit Commitment (SCUC) are fundamental optimization problems in power system operations. ACOPF serves as the physical backbone of grid simulation and real-time operation, enforcing nonlinear power flow feasibility and network limits, while SCUC represents a core market-level decision process that schedules generation under operational and security constraints. Although these problems share the same underlying transmission network and physical laws, they differ in decision variables and temporal coupling, and prior learning-based approaches address them in isolation, resulting in disjoint models and representations.We propose a learning framework that jointly models ACOPF and SCUC through a shared graph-based backbone that captures grid topology and physical interactions, coupled with task-specific decoders for static and temporal decision-making. Training includes solver supervision with physics-informed objectives to enforce AC feasibility and inter-temporal operational constraints. To evaluate generalization, we assess cross-case transfer on unseen grid topologies for ACOPF and SCUC without retraining, and systematic generalization on the UC-ACOPF problem using unsupervised, physics-based objectives and a power-dispatch consensus mechanism. Experiments across multiple grid scales demonstrate improved performance and transferability relative to existing learning-based baselines, indicating that the model can support learning across heterogeneous power system optimization problems.

cs.LG↗

arXiv2026

LUMINA: Foundation Models for Topology Transferable ACOPF

Foundation models in general promise to accelerate scientific computation by learning reusable representations across problem instances, yet constrained scientific systems, where predictions must satisfy physical laws and safety limits, pose unique challenges that stress conventional training paradigms. We derive design principles for constrained scientific foundation models through systematic investigation of AC optimal power flow (ACOPF), a representative optimization problem in power grid operations where power balance equations and operational constraints are non-negotiable. Through controlled experiments spanning architectures, training objectives, and system diversity, we extract three empirically grounded principles governing scientific foundation model design. These principles characterize three design trade-offs: learning physics-invariant representations while respecting system-specific constraints, optimizing accuracy while ensuring constraint satisfaction, and ensuring reliability in high-impact operating regimes. We present the LUMINA framework, including data processing and training pipelines to support reproducible research on physics-informed, feasibility-aware foundation models across scientific applications.

cs.LG↗

arXiv2025

GridMind: LLMs-Powered Agents for Power System Analysis and Operations

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.

cs.AI↗

arXiv2025

Evaluating the Efficacy of LLM-Based Reasoning for Multiobjective HPC Job Scheduling

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.

cs.DC↗

arXiv2025

A study on the 1-$\Gamma$ inverse of tensors via the M-Product

In this paper, we will study the issue about the 1-$\Gamma$ inverse, where $\Gamma\in\{\dag, D, *\}$, via the M-product. The aim of the current study is threefold. Firstly, the definition and characteristic of the 1-$\Gamma$ inverse is introduced. Equivalent conditions for a tensor to be a 1-$\Gamma$ inverse are established. Secondly, using the singular value decomposition, the corresponding numerical algorithms for computing the 1-$\Gamma$ inverse are given. Finally, the solutions of the multilinear equations related 1-$\Gamma$ inverse are studied, and numerical calculations are given to verify our conclusions.

math.NA↗

arXiv2024

On the extensions of the GD inverse of tensors via the M-Product

We study extensions of the GD tensor inverse using the M-product. The aim of current research is threefold. In the first place, the tensor GD inverse under the M-product is introduced and considered. We give the several properties and representations of the GD inverse using the core nilpotent decomposition and then establish the reverse-order law rules for the GD inverse. Second, the tensor GDMP inverse is studied and the corresponding numerical algorithm is given. In addition, the reverse- and forward-order laws of the GDMP inverse are established. Third, the GD-Star tensor inverse under the M-product is introduced and studied. Finally, the GD inverse, GDMP inverse and GD-Star inverse solutions of multilinear equations are investigated. Illustrative numerical calculation is performed.

math.NA↗

arXiv2024

ICML Topological Deep Learning Challenge 2024: Beyond the Graph Domain

This paper describes the 2nd edition of the ICML Topological Deep Learning Challenge that was hosted within the ICML 2024 ELLIS Workshop on Geometry-grounded Representation Learning and Generative Modeling (GRaM). The challenge focused on the problem of representing data in different discrete topological domains in order to bridge the gap between Topological Deep Learning (TDL) and other types of structured datasets (e.g. point clouds, graphs). Specifically, participants were asked to design and implement topological liftings, i.e. mappings between different data structures and topological domains --like hypergraphs, or simplicial/cell/combinatorial complexes. The challenge received 52 submissions satisfying all the requirements. This paper introduces the main scope of the challenge, and summarizes the main results and findings.

cs.LG↗

arXiv2024

Large Language Models for Anomaly Detection in Computational Workflows: from Supervised Fine-Tuning to In-Context Learning

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.

cs.SE↗

arXiv2024

Physics-Informed Heterogeneous Graph Neural Networks for DC Blocker Placement

The threat of geomagnetic disturbances (GMDs) to the reliable operation of the bulk energy system has spurred the development of effective strategies for mitigating their impacts. One such approach involves placing transformer neutral blocking devices, which interrupt the path of geomagnetically induced currents (GICs) to limit their impact. The high cost of these devices and the sparsity of transformers that experience high GICs during GMD events, however, calls for a sparse placement strategy that involves high computational cost. To address this challenge, we developed a physics-informed heterogeneous graph neural network (PIHGNN) for solving the graph-based dc-blocker placement problem. Our approach combines a heterogeneous graph neural network (HGNN) with a physics-informed neural network (PINN) to capture the diverse types of nodes and edges in ac/dc networks and incorporates the physical laws of the power grid. We train the PIHGNN model using a surrogate power flow model and validate it using case studies. Results demonstrate that PIHGNN can effectively and efficiently support the deployment of GIC dc-current blockers, ensuring the continued supply of electricity to meet societal demands. Our approach has the potential to contribute to the development of more reliable and resilient power grids capable of withstanding the growing threat that GMDs pose.

eess.SY↗

arXiv2024

Advancing Anomaly Detection in Computational Workflows with Active Learning

A computational workflow, also known as workflow, consists of tasks that are executed in a certain order to attain a specific computational campaign. Computational workflows are commonly employed in science domains, such as physics, chemistry, genomics, to complete large-scale experiments in distributed and heterogeneous computing environments. However, running computations at such a large scale makes the workflow applications prone to failures and performance degradation, which can slowdown, stall, and ultimately lead to workflow failure. Learning how these workflows behave under normal and anomalous conditions can help us identify the causes of degraded performance and subsequently trigger appropriate actions to resolve them. However, learning in such circumstances is a challenging task because of the large volume of high-quality historical data needed to train accurate and reliable models. Generating such datasets not only takes a lot of time and effort but it also requires a lot of resources to be devoted to data generation for training purposes. Active learning is a promising approach to this problem. It is an approach where the data is generated as required by the machine learning model and thus it can potentially reduce the training data needed to derive accurate models. In this work, we present an active learning approach that is supported by an experimental framework, Poseidon-X, that utilizes a modern workflow management system and two cloud testbeds. We evaluate our approach using three computational workflows. For one workflow we run an end-to-end live active learning experiment, for the other two we evaluate our active learning algorithms using pre-captured data traces provided by the Flow-Bench benchmark. Our findings indicate that active learning not only saves resources, but it also improves the accuracy of the detection of anomalies.

cs.DC↗

arXiv2024

Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation

Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model adaptability, and practical application in drug discovery. In this study, we developed a versatile 'plug-in' molecular generation model that incorporates multiple objectives related to target affinity, drug-likeness, and synthesizability, facilitating its application in various drug development contexts. We improved the Particle Swarm Optimization (PSO) in the context of drug discoveries, and identified PSO-ENP as the optimal variant for multi-objective molecular generation and optimization through comparative experiments. The model also incorporates a novel target-ligand affinity predictor, enhancing the model's utility by supporting three-dimensional information and improving synthetic feasibility. Case studies focused on generating and optimizing drug-like big marine natural products were performed, underscoring PSO-ENP's effectiveness and demonstrating its considerable potential for practical drug discovery applications.

q-bio.BM↗

arXiv2023

Self-supervised Learning for Anomaly Detection in Computational Workflows

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.

cs.LG↗

arXiv2023

Flow-Bench: A Dataset for Computational Workflow Anomaly Detection

A computational workflow, also known as workflow, consists of tasks that must be executed in a specific order to attain a specific goal. Often, in fields such as biology, chemistry, physics, and data science, among others, these workflows are complex and are executed in large-scale, distributed, and heterogeneous computing environments prone to failures and performance degradation. Therefore, anomaly detection for workflows is an important paradigm that aims to identify unexpected behavior or errors in workflow execution. This crucial task to improve the reliability of workflow executions can be further assisted by machine learning-based techniques. However, such application is limited, in large part, due to the lack of open datasets and benchmarking. To address this gap, we make the following contributions in this paper: (1) we systematically inject anomalies and collect raw execution logs from workflows executing on distributed infrastructures; (2) we summarize the statistics of new datasets, and provide insightful analyses; (3) we convert workflows into tabular, graph and text data, and benchmark with supervised and unsupervised anomaly detection techniques correspondingly. The presented dataset and benchmarks allow examining the effectiveness and efficiency of scientific computational workflows and identifying potential research opportunities for improvement and generalization. The dataset and benchmark code are publicly available \url{https://poseidon-workflows.github.io/FlowBench/} under the MIT License.

cs.DC↗

arXiv2022

The generalized inverses of the quaternion tensor via the T-product

In this article, specific definitions of the Moore-Penrose inverse, Drazin inverse of the quaternion tensor and the inverse along two quaternion tensors are introduced under the T-product. Some characterizations, representations and properties of the defined inverses are investigated. Moreover, algorithms are established for computing the Moore-Penrose inverse, Drazin inverse of the quaternion tensor and the inverse along two quaternion tensors, respectively.

math.RA↗

arXiv2022

The generalized inverses of tensors via the C-Product

This paper studies the issues about the generalized inverses of tensors under the C-Product. The aim of this paper is threefold. Firstly, this paper present the definition of the Moore-Penrose inverse, Drazin inverse of tensors under the C-Product. Moreover, the inverse along a tensor is also introduced. Secondly, this paper gives some other expressions of the generalized inverses of tensors by using several decomposition forms of tensors. Finally, the algorithms for the Moore-Penrose inverse, Drazin inverse of tensors and the inverse along a tensor are established.

math.RA↗

arXiv2022

Orthogonal Gromov-Wasserstein Discrepancy with Efficient Lower Bound

Comparing structured data from possibly different metric-measure spaces is a fundamental task in machine learning, with applications in, e.g., graph classification. The Gromov-Wasserstein (GW) discrepancy formulates a coupling between the structured data based on optimal transportation, tackling the incomparability between different structures by aligning the intra-relational geometries. Although efficient \emph{local} solvers such as conditional gradient and Sinkhorn are available, the inherent non-convexity still prevents a tractable evaluation, and the existing lower bounds are not tight enough for practical use. To address this issue, we take inspiration from the connection with the quadratic assignment problem, and propose the orthogonal Gromov-Wasserstein (OGW) discrepancy as a surrogate of GW. It admits an efficient and \emph{closed-form} lower bound with $\mathcal{O}(n^3)$ complexity, and directly extends to the fused Gromov-Wasserstein (FGW) distance, incorporating node features into the coupling. Extensive experiments on both the synthetic and real-world datasets show the tightness of our lower bounds, and both OGW and its lower bounds efficiently deliver accurate predictions and satisfactory barycenters for graph sets.

cs.LG↗

arXiv2022

Gromov-Wasserstein Discrepancy with Local Differential Privacy for Distributed Structural Graphs

Learning the similarity between structured data, especially the graphs, is one of the essential problems. Besides the approach like graph kernels, Gromov-Wasserstein (GW) distance recently draws big attention due to its flexibility to capture both topological and feature characteristics, as well as handling the permutation invariance. However, structured data are widely distributed for different data mining and machine learning applications. With privacy concerns, accessing the decentralized data is limited to either individual clients or different silos. To tackle these issues, we propose a privacy-preserving framework to analyze the GW discrepancy of node embedding learned locally from graph neural networks in a federated flavor, and then explicitly place local differential privacy (LDP) based on Multi-bit Encoder to protect sensitive information. Our experiments show that, with strong privacy protections guaranteed by the $\varepsilon$-LDP algorithm, the proposed framework not only preserves privacy in graph learning but also presents a noised structural metric under GW distance, resulting in comparable and even better performance in classification and clustering tasks. Moreover, we reason the rationale behind the LDP-based GW distance analytically and empirically.

cs.LG↗