Oak Ridge National Laboratory
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Full Time
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Computational Scientist – Artificial Intelligence (Hybrid Eligible)


The National Center for Computational Sciences (NCCS) provides state-of-the-art computational and data science infrastructure for technical and scientific professionals to accelerate scientific discovery and engineering advances across a broad range of disciplines. As an important part of the broader High-Performance Computing (HPC) infrastructure, the division also hosts the Oak Ridge Leadership Computing Facility (OLCF), a Department of Energy Office of Science User Facility.

We seek to hire a Computational Scientist – Artificial Intelligence to join our Advanced Computing for Chemistry and Materials Group within the Science Engagement section of NCCS.  In this role, you will serve as a liaison between NCCS and the users of the NCCS computing resources and relevant NCCS vendor partners, providing deep technical expertise in high performance computing that can be applied to a diverse range of scientific disciplines.

As a member of the Advanced Computing for Chemistry and Materials group, you will partner with HPC and data analytics users in quantum chemistry, soft matter physics, materials science, generative artificial intelligence, and biomedical sciences to enable, promote and optimize the use of using the world class facilities provided by NCCS.  You will liaise with and represent users and user applications within NCCS, carry out independent research, and provide broad expertise, technical input, and service within the division to assist in strategic decision making, future system and infrastructure development, procurement and deployment, and to further the mission of NCCS and Oak Ridge National Laboratory.

As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an extraordinary 80-year history of solving the nation’s biggest problems. We have a dedicated and creative staff of over 6,000 people! Our vision for diversity, equity, inclusion, and accessibility (DEIA) is to cultivate an environment and practices that foster diversity in ideas and in the people across the organization, as well as to ensure ORNL is recognized as a workplace of choice. These elements are critical for enabling the execution of ORNL’s broader mission to accelerate scientific discoveries and their translation into energy, environment, and security solutions for the nation.

Major Duties/Responsibilities:

Deliver ORNL’s mission by aligning behaviors, priorities, and interactions with our core values of Impact, Integrity, Teamwork, Safety, and Service. Promote diversity, equity, inclusion, and accessibility by fostering a respectful workplace – in how we treat one another, work together, and measure success,
Establishing, communicating, and using best practices for effectively using HPC resources
Represent the needs of a broad range of application communities for NCCS planning and decision-making,
Forge collaborations with other researchers, both internally at ORNL and externally, on topics of mutual interest.  This includes collaborating scientifically with awarded OLCF projects,
Attend conferences and engage in professional societies to foster building an inclusive scientific community,
Conduct research and report results in journal articles, conference submissions, and technical manuals, develop research proposals,
Provide expertise in current OLCF procurement activities and assist in capability planning exercises for future OLCF procurements,

Basic Requirements:

Ph.D. in Chemistry, Physics, Computer science, Machine learning, Data science, Mathematics, Biology, Medicine, or another related field.
Minimum of 1 year of experience in applying machine learning and data science methods in a scientific domain, beyond the Ph.D.
Practical experience with implementing numerical methods in common scientific computing programming language (i.e., C, C++, CUDA, Python, Julia, Fortran).

Preferred Qualifications:

Excellent communication skills and the desire to work collaboratively as part of a diverse and dynamic team environment.
Strong personal motivation to identify and pursue novel and innovative research topics and provide leadership in artificial intelligence applied to science,
Parallel software development targeting large-scale computational resources,
Experience with one or more prominent domain science codes, e.g., for electronic structure, particle dynamics, or computational fluid dynamics
Experience with one or more general-purpose machine learning frameworks (e.g., PyTorch, Tensorflow, Jax),
Experience working with large language models or generative AI, especially applied to physical sciences,
Experience in developing novel numerical or machine learning methods,
Experience in engaging with experimental scientists and communicating across scientific domains,
Demonstrated experience to develop software targeting heterogeneous, accelerated computer architectures (for example using Nvidia or AMD GPUs, or special-purpose hardware),
Experience in a domain aligned with US DOE Office of Science mission areas (BES, BER, ASCR),
Working knowledge of the software stack on a leadership computing platform, including software development toolchain, runtime systems, and debugging/performance tools.

Benefits at ORNL:  

ORNL offers competitive pay and benefits programs to attract and retain talented people. The laboratory offers many employee benefits, including medical and retirement plans and flexible work hours, to help you and your family live happy and healthy. Employee amenities such as on-site fitness, banking, and cafeteria facilities are also provided for convenience.

In addition, we offer a flexible work environment that supports both the organization and the employee. A hybrid/onsite working arrangement may be available with this position.

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.

If you have difficulty using the online application system or need an accommodation to apply due to a disability, please email: or call 1.866.963.9545.