Research Scientist, Agentic Workflows

Requisition Id 16975 Overview: Oak Ridge National Laboratory (ORNL) is seeking a Research Scientist to agentic workflow orchestration and cross-facility integration in support of the Genesis Mission, the American Science Cloud, and the Oak Ridge Leadership Computing Facility (OLCF). Working within the Workflows and Ecosystem Services (WES) Group at the National Center for Computational Sciences (NCCS), you will design and deploy agentic workflows and frameworks that bridge leadership computing resources, instruments, and cloud platforms. You will collaborate with scientists, facility operators, and DOE laboratory partners to lower barriers to scalable, automated scientific computing. WES designs and implements workflow, data, and ecosystem technologies that enable reliable, automated execution of scientific applications across heterogeneous, geographically distributed computing environments, integrating compute, storage, networking, and visualization resources into cohesive, end-to-end systems. The WES Group sits within the Advanced Technologies section of the National Center for Computational Sciences (NCCS), a division of the Computing and Computational Sciences Directorate (CCSD) at ORNL. NCCS provides state-of-the-art computational and data science infrastructure for technical and scientific professionals and hosts the Oak Ridge Leadership Computing Facility (OLCF), a DOE Office of Science User Facility that is home to Frontier, the first supercomputer to break the exascale barrier. NCCS staff work at the forefront of leadership computing, enabling scientific discovery for researchers across government, academia, and industry. Major Duties/Responsibilities: Provenance and Runtime Data Capture Systems : Lead the research and development of runtime data integration and provenance capture systems (e.g., Flowcept) that instrument distributed scientific workflows, ML training pipelines, and agentic systems. Design low-overhead instrumentation and adapters for common execution frameworks, define provenance data models aligned with community standards (e.g., W3C PROV), and build the query, storage, and streaming layers (e.g., message brokers, document and time-series stores) required to make workflow telemetry usable at scale. Drive the technical roadmap, release process, and architecture of the software. Multi-Institutional Project and Technical Leadership : Serve as ORNL's technical lead for cross-facility initiatives (e.g., AmSC, Genesis Mission) that build interoperable provenance and workflow-data capabilities spanning leadership computing, experimental facilities, and cloud platforms. Design services that track data lineage, model artifacts, and computational campaigns across the DOE complex, and coordinate with partner laboratories to align schemas, APIs, and metadata standards so that provenance is portable between facilities. Define technical scope, coordinate multi-institutional development teams, track milestones and deliverables, and represent ORNL in project-level technical planning. Contribute to proposals and reports that sustain and grow the portfolio. Solutions Architecture for Facility Platforms : Serve as solutions architect for OLCF platform efforts (e.g., OPAL), translating scientific and programmatic requirements into deployable system designs. Evaluate architectural trade-offs across orchestration, data management, storage, and security; produce reference architectures and integration patterns; and work with facility operations staff to move designs from prototype into production. Agentic Workflow Design and Autonomous Control Systems : Design and implement agentic workflow architectures that enable autonomous, closed-loop scientific experimentation across HPC and instrument facilities. Integrate agentic frameworks with provenance and orchestration layers so that AI agents can plan, execute, monitor, and adapt multi-step workflows while producing auditable, reproducible records of their decisions and tool use. Apply these patterns to use cases such as autonomous materials discovery, self-steering simulations, and adaptive experimental campaigns. Open-Source Software Leadership : Own the technical direction and health of open-source research software: code review, CI/CD, testing, packaging, documentation, and release management. Grow and support an external contributor and user community, respond to issues, and ensure software is deployable beyond ORNL. Research Collaboration and Mentorship : Establish and sustain research collaborations with universities, national laboratories, and international partners. Define joint research directions, co-supervise students, interns, and postdocs, and convert collaborative work into shared software and publications. Scientific Domain Support : Collaborate with domain scientists in areas such as materials science, climate science, and autonomous experimentation to translate research objectives into scalable, automated workflow and data-capture solutions. Provide documentation, training, and direct user support. Research and Publication : Conduct original research on provenance, workflow systems, orchestration, and data management for AI-driven science. Publish in high-impact peer-reviewed venues and present at major conferences (e.g., SC, HPDC, IPDPS, eScience). Basic Qualifications: PhD. in Computer Science, Computer Engineering, or a closely related field. At least 3 years of experience designing or operating distributed systems, provenance frameworks, or workflow orchestration frameworks. At least 2 years of experience designing agentic workflows. At least 2 years of programming experience in Python, with working familiarity in Bash and/or a compiled language (C/C++ or similar). Experience with Linux-based HPC environments and familiarity with job scheduling systems (e.g., SLURM or PBS). Strong verbal and written communication skills, with the ability to collaborate across technical and scientific teams. Preferred Qualifications: Demonstrated experience with provenance models such as W3C PROV. Demonstrated experience publishing research in high-impact venues such as SC, IPDPS, HPDC, or IEEE eScience. Experience working in or coordinating across DOE national laboratory environments, particularly in the context of integrated or cross-facility research infrastructure. Background in scientific data management, provenance tracking, or metadata systems. Demonstrated ability to lead technical projects, manage milestones, and coordinate multidisciplinary teams. Familiarity with basic cyber-security principles (e.g., SSH key hygiene, least privilege, network segmentation) as applied to workflow and API design. Remote/Hybrid Eligibility: This position is eligible for hybrid (onsite + remote) within approved U.S. States, subject to business needs, access/security requirements, and approvals. We offer a flexible work environment that supports both the organization and the employee. A hybrid/onsite working arrangement may also be available with this position, which provides flexibility to work periodically from your home, while reporting onsite to the Oak Ridge, Tennessee location on a weekly and regular basis. Special Requirements: Security, Credentialing, and Eligibility Requirements: For employment at Oak Ridge National Laboratory (ORNL), a Real ID compliant form of identification will be required. Additionally, ORNL is subject to Department of Energy (DOE) access restrictions. All employees must also be able to obtain and maintain a federal Personal Identity Verification (PIV) card as mandated by Homeland Security Presidential Directive 12 (HSPD-12) and Department of Energy (DOE) Order 473.1A, which requires a favorable post-employment background investigation. To obtain this credential, new employees must successfully complete and pass a Federal Tier 1 background check investigation. This investigation includes a declaration of illegal drug activities, including use, supply, possession, or manufacture within the last year. This includes marijuana and cannabis derivatives, which are still considered illegal under federal law, regardless of state laws. For foreign national candidates: If you have not resided in the U.S. for three consecutive years, you are not eligible for the PIV credential and instead will need to obtain a favorable Local Site Specific Only (LSSO) risk determination to maintain employment. Once you meet the three-year residency requirement, you will be required to obtain a PIV credential to maintain employment. Why Join Us: Work on the world’s most powerful supercomputers, including Frontier, the first system to achieve exascale performance. Drive cross-facility research infrastructure that shapes how science is done across the DOE complex. Collaborate with diverse teams of scientists, engineers, and technologists from across the DOE complex and academia. Grow your career in a mission-driven, innovation-focused environment with access to professional development and leadership opportunities. Enjoy life in East Tennessee, with a thriving research community, scenic outdoor recreation, and a high quality of life. About ORNL: As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an impressive 80-year legacy of addressing the nation’s most pressing challenges. Our team is made up of over 7,000 dedicated and innovative individuals! Our goal is to create an environment where a variety of perspectives and backgrounds are valued, ensuring ORNL is known as a top choice for employment. These principles are essential for supporting our broader mission to drive scientific breakthroughs and translate them into solutions for energy, environmental, and security challenges facing the nation. ORNL offers competitive pay and benefits programs to attract and retain individuals who demonstrate exceptional work behaviors. The laboratory provides a range of employee benefits, including medical and retirement plans and flexible work hours, to support the well-being of you and your family. Employee amenities such as on-site fitness, banking, and cafeteria facilities are also available for added convenience. Other benefits include the following: Prescription Drug Plan, Dental Plan, Vision Plan, 401(k) Retirement Plan, Contributory Pension Plan, Life Insurance, Disability Benefits, Generous Vacation and Holidays, Parental Leave, Legal Insurance with Identity Theft Protection, Employee Assistance Plan, Flexible Spending Accounts, Health Savings Accounts, Wellness Programs, Educational Assistance, Relocation Assistance, and Employee Discounts. This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired. We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment. If you have trouble applying for a position, please email [email protected]. ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply. UT-Battelle is an E-Verify employer. Nearest Major Market: Knoxville