Workflow Cards: Structured Summaries of Workflow Executions Using Provenance Data

Model Cards and Data Cards have demonstrated the value of structured, human-readable documentation for machine learning artifacts, capturing their context, parameters, limitations, and intended use. However, these practices remain focused on static artifacts (the datasets and trained models themselves) while overlooking the workflow executions that produce, transform, and evaluate them. Such executions hold critical details about data preparation, parameter choice, runtime behavior, resource use, and intermediate transformations, precisely where bias, performance variation, and reproducibility gaps tend to originate. To close this gap, we introduce Workflow Cards: structured summaries that condense the machine-readable provenance data of a workflow execution into a form both humans and large language models (LLMs) can read and analyze. This paper has two main parts. First, it defines a Workflow Card template informed by a representative set of provenance questions that surface from the execution-level data missing from Model and Data Cards. Second, it evaluates how effectively LLMs use Workflow Cards to understand workflow executions compared with querying provenance databases through a schema-based interface. Results show that Workflow Cards provide execution-level information absent from existing card types, such as Model Cards and Data Cards, thereby filling an important documentation gap; and that Workflow Cards nearly double answer quality compared with schema-based querying, consistently across LLM-as-a-Judge and human assessments.

Automated Data Readiness for Scientific AI

Leadership computing facilities steward large-scale scientific datasets that routinely require substantial transformation before serving as AI training data. However, no existing framework fully unifies automated transformation, readiness assessment, provenance tracking, and agent-native deployment. We present REDI, an open-source framework that addresses this gap through a unified five-stage pipeline (ingest, preprocess, transform, structure, and output) with per-stage instrumentation for reproducibility and deployment as an agent-callable skill; companion tool SetGo automates FAIR compliance and catalog publication. Evaluated across climate, proteomics, materials science, and nuclear fusion, REDI transforms all datasets from raw to AI-ready, with outputs validated against domain-expert references, and preliminary results show near-ideal parallel scaling to 100 nodes on Frontier for the climate case. Provenance-instrumented profiling reveals file I/O as the dominant pipeline cost, with format selection a first-order optimization lever. These results establish REDI as a cross-domain platform providing automated data readiness for scientific AI, transforming data preparation bottlenecks into reproducible, reusable community assets.

An Agentic AI Framework to Accelerate Scientific Discovery in Plant Phenotyping

High-throughput plant phenotyping now generates image derived datasets far faster than scientists can analyze them. At Oak Ridge National Laboratory's Advanced Plant Phenotyping Laboratory (APPL), automated stations image hundreds of plants daily across multiple remote sensing modalities; yet, trait extraction and interpretation remain manual, expert-bound, and strictly post-hoc, making analysis, not acquisition, the binding constraint on discovery. We present an end-to-end agentic AI framework that turns the facility from a data factory into an interactive autonomous, discovery platform, where scientists partner with AI agents to accelerate time to insight. A conversational Co-Scientist Agent translates a scientist's natural-language question into a structured analysis plan, and a headless Compute Agent dispatches Vision Transformer segmentation and trait extraction on the Frontier exascale supercomputer. The two agents run in separate security and resource domains and communicate over a secure, token-authenticated streaming channel, a design that accounts for the federation, data-movement, and provenance realities cloud-native agentic frameworks ignore, ensuring end-to-end provenance is captured for every interaction. The framework turns a days- to weeks-long analysis process into an interactive loop where agents reason over results, recommend next analyses, and respond to follow-up questions in seconds.

LLM Agents for Interactive Workflow Provenance: Reference Architecture and Evaluation Methodology

Modern scientific discovery increasingly relies on workflows that process data across the Edge, Cloud, and High Performance Computing (HPC) continuum. Comprehensive and in-depth analyses of these data are critical for hypothesis validation, anomaly detection, reproducibility, and impactful findings. Although workflow provenance techniques support such analyses, at large scale, the provenance data become complex and difficult to analyze. Existing systems depend on custom scripts, structured queries, or static dashboards, limiting data interaction. In this work, we introduce an evaluation methodology, reference architecture, and open-source implementation that leverages interactive Large Language Model (LLM) agents for runtime data analysis. Our approach uses a lightweight, metadata-driven design that translates natural language into structured provenance queries. Evaluations across LLaMA, GPT, Gemini, and Claude, covering diverse query classes and a real-world chemistry workflow, show that modular design, prompt tuning, and Retrieval-Augmented Generation (RAG) enable accurate and insightful LLM agent responses beyond recorded provenance.

Towards Lightweight Data Integration using Multi-workflow Provenance and Data Observability

Modern large-scale scientific discovery requires multidisciplinary collaboration across diverse computing facilities, including High Performance Computing (HPC) machines and the Edge-to-Cloud continuum. Integrated data analysis plays a crucial role in scientific discovery, especially in the current AI era, by enabling Responsible AI development, FAIR, Reproducibility, and User Steering. However, the heterogeneous nature of science poses challenges such as dealing with multiple supporting tools, cross-facility environments, and efficient HPC execution. Building on data observability, adapter system design, and provenance, we propose MIDA: an approach for lightweight runtime Multi-workflow Integrated Data Analysis. MIDA defines data observability strategies and adaptability methods for various parallel systems and machine learning tools. With observability, it intercepts the dataflows in the background without requiring instrumentation while integrating domain, provenance, and telemetry data at runtime into a unified database ready for user steering queries. We conduct experiments showing end-to-end multi-workflow analysis integrating data from Dask and MLFlow in a real distributed deep learning use case for materials science that runs on multiple environments with up to 276 GPUs in parallel. We show near-zero overhead running up to 100,000 tasks on 1,680 CPU cores on the Summit supercomputer.

Context-aware Execution Migration Tool for Data Science Jupyter Notebooks on Hybrid Clouds

Interactive computing notebooks, such as Jupyter notebooks, have become a popular tool for developing and improving data-driven models. Such notebooks tend to be executed either in the user's own machine or in a cloud environment, having drawbacks and benefits in both approaches. This paper presents a solution developed as a Jupyter extension that automatically selects which cells, as well as in which scenarios, such cells should be migrated to a more suitable platform for execution. We describe how we reduce the execution state of the notebook to decrease migration time and we explore the knowledge of user interactivity patterns with the notebook to determine which blocks of cells should be migrated. Using notebooks from Earth science (remote sensing), image recognition, and hand written digit identification (machine learning), our experiments show notebook state reductions of up to 55x and migration decisions leading to performance gains of up to 3.25x when the user interactivity with the notebook is taken into consideration.

Workflow Provenance in the Lifecycle of Scientific Machine Learning

Machine Learning (ML) has already fundamentally changed several businesses. More recently, it has also been profoundly impacting the computational science and engineering domains, like geoscience, climate science, and health science. In these domains, users need to perform comprehensive data analyses combining scientific data and ML models to provide for critical requirements, such as reproducibility, model explainability, and experiment data understanding. However, scientific ML is multidisciplinary, heterogeneous, and affected by the physical constraints of the domain, making such analyses even more challenging. In this work, we leverage workflow provenance techniques to build a holistic view to support the lifecycle of scientific ML. We contribute with (i) characterization of the lifecycle and taxonomy for data analyses; (ii) design principles to build this view, with a W3C PROV compliant data representation and a reference system architecture; and (iii) lessons learned after an evaluation in an Oil & Gas case using an HPC cluster with 393 nodes and 946 GPUs. The experiments show that the principles enable queries that integrate domain semantics with ML models while keeping low overhead (<1%), high scalability, and an order of magnitude of query acceleration under certain workloads against without our representation.

Managing Data Lineage of O&G Machine Learning Models: The Sweet Spot for Shale Use Case

Machine Learning (ML) has increased its role, becoming essential in several industries. However, questions around training data lineage, such as "where has the dataset used to train this model come from?"; the introduction of several new data protection legislation; and, the need for data governance requirements, have hindered the adoption of ML models in the real world. In this paper, we discuss how data lineage can be leveraged to benefit the ML lifecycle to build ML models to discover sweet-spots for shale oil and gas production, a major application in the Oil and Gas O&G Industry.

Provenance Data in the Machine Learning Lifecycle in Computational Science and Engineering

Machine Learning (ML) has become essential in several industries. In Computational Science and Engineering (CSE), the complexity of the ML lifecycle comes from the large variety of data, scientists' expertise, tools, and workflows. If data are not tracked properly during the lifecycle, it becomes unfeasible to recreate a ML model from scratch or to explain to stakeholders how it was created. The main limitation of provenance tracking solutions is that they cannot cope with provenance capture and integration of domain and ML data processed in the multiple workflows in the lifecycle while keeping the provenance capture overhead low. To handle this problem, in this paper we contribute with a detailed characterization of provenance data in the ML lifecycle in CSE; a new provenance data representation, called PROV-ML, built on top of W3C PROV and ML Schema; and extensions to a system that tracks provenance from multiple workflows to address the characteristics of ML and CSE, and to allow for provenance queries with a standard vocabulary. We show a practical use in a real case in the Oil and Gas industry, along with its evaluation using 48 GPUs in parallel.

A Hybrid Architecture for Multi-Party Conversational Systems

Multi-party Conversational Systems are systems with natural language interaction between one or more people or systems. From the moment that an utterance is sent to a group, to the moment that it is replied in the group by a member, several activities must be done by the system: utterance understanding, information search, reasoning, among others. In this paper we present the challenges of designing and building multi-party conversational systems, the state of the art, our proposed hybrid architecture using both rules and machine learning and some insights after implementing and evaluating one on the finance domain.