Requisition Id 10474 

Overview: 

Oak Ridge National Laboratory is the largest US Department of Energy science and energy laboratory, conducting basic and applied research to deliver transformative solutions to compelling problems in energy and security.

We are seeking a Postdoctoral Research Associate who will support the Advanced Computing for Chemistry and Materials Group in the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL) to perform leading-edge computational chemistry/materials research and development for applications in the energy sciences and biophysics.

In this role, you will develop workflows that include AI models and traditional modeling and simulations to develop a forward-looking approach to address molecular design challenges. Possible applications include but are not limited to biothreat preparedness, analysis of experimental data, and inverse design of materials for energy applications. Your work will involve the development of scalable tools on leadership computing systems (Summit and Frontier), and the adaptation and integration of existing GPU-accelerated software on these platforms. At ORNL, you will reach out to and develop collaborations with researchers in disciplines on your own initiative, with the goal to advance your scientific profile.

The successful candidate will be mentored and teamed with staff in the National Center for Computational Sciences. They will collaborate with leading computer and computational scientists at ORNL and external collaborators in the development and application of new computational techniques specifically targeted at the key DOE Office of Science missions. 

Major Duties/Responsibilities: 

• Establishing, communicating, and using best practices for effectively using HPC resources
• Debug, profile, and tune bioinformatics, computational chemistry, or materials applications for high performance
• Adapt, develop, and publish applications and algorithms that scale to OLCF computers

• Apply and improve molecular dynamics algorithms and deep neural networks for molecular design
• Conduct collaborative research and report results in journal publications, conference papers and technical manuals
• 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

Basic Qualifications:

• A PhD in Computational Biology, Computational Chemistry, Bioinformatics, Engineering, Physics, or a related field completed within the last 5 years
• Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software)
• Experience in computational chemistry or biochemistry or bioinformatics
• Demonstrated experience working with domain-specific computational tools

Preferred Qualifications:

• Demonstrated experience or strong interest in accelerated computing (e.g., GPUs, FPGAs, TPUs, IPUs)
• Experience working with deep learning frameworks (e.g., PyTorch, TensorFlow, or Jax)
• Experience in high-level programming languages (e.g., Python, Julia, or R)
• Experience in contributing to one or more prominent open-source HPC packages, such as HOOMD-blue, LAMMPS, AMBER, or NAMD
• Proficient in a generic programming language, e.g., C++ or Fortran
• Experience in parallel programming with MPI, OpenMP, CUDA, and domain-specific libraries
• Experience in developing, debugging, and profiling massively parallel codes
• Experience with data analytics tools (e.g., Pandas, RAPIDS, Spark, or Solar)
• Excellent written and oral communication skills
• Ability to communicate with and participate creatively in collaborative teams
• Ability to function independently in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt strategies

Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be for up to 12 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.

Moving can be overwhelming and expensive. UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for certain positions. If invited to interview, be sure to ask your Recruiter (Talent Acquisition Partner) for details.

For more information about our benefits, working here, and living here, visit the “About” tab at jobs.ornl.gov. 

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 ORNLRecruiting@ornl.gov.

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.