Postdoctoral Research Associate in Atomistic Machine Learning, ORNL
Job Description
Oak Ridge National Laboratory is hiring a Postdoctoral Research Associate in atomistic machine learning, building machine-learned interatomic potentials on leadership-class supercomputers. The call is open until filled.
At a glance
- Post: Postdoctoral Research Associate in Atomistic Machine Learning
- Where: Advanced Computing for Chemistry and Materials Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA
- Requisition ID: 17231
- Closing date: none given. ORNL reviews applications as they arrive, so the post is open until filled
- Pay: the advertisement states no figure
Read the official ORNL advertisement before you apply.
The work
The work centres on an active learning workflow: generating datasets of atomic structures and training machine learning interatomic potentials in a way that makes the most of the high-performance computing available in the Oak Ridge Leadership Computing Facility.
The named duties are developing and applying interatomic potentials for molecular dynamics; building automated workflows for data generation and active learning, covering molecular dynamics sampling, configuration selection, labelling with reference methods and model training; running large-scale molecular dynamics on HPC; and evaluating different potential architectures, including pretrained universal models and ones tailored to particular chemical systems.
The software side is explicit. You would develop, debug, profile and optimise scientific codes on massively parallel and GPU-accelerated systems, write mainly Python with modern testing, documentation and version control, and work with LAMMPS, ASE and PyTorch.
What you need
- A PhD in chemistry, materials science, physics, computer science or a related field
- Experience with molecular dynamics and machine-learned interatomic potentials
- Python, and the atomistic and machine learning stack: LAMMPS, ASE, PyTorch
- Read the official advertisement for the full qualifications
Pay and conditions
ORNL publishes no salary figure on this advertisement. It is a US Department of Energy Office of Science national laboratory with more than 7,000 staff, and postdoctoral appointments there are normally fixed-term with the possibility of renewal. Ask about the term and the pay band at interview.
How to apply
Apply through the ORNL job page using the Apply button, quoting requisition 17231. The advertisement gives no closing date, so apply early. Most ORNL positions require the right to work in the United States, and some roles touching nuclear or export-controlled work carry citizenship conditions. Read the posting’s own wording before you spend time on an application from outside the US.
Browse more research jobs on ResearchJobs.in, or search our Find a supervisor page.
Hiring institution: Oak Ridge National Laboratory
Official advertisement: jobs.ornl.gov
How to prepare for this application
- Name the potentials you have trained. MACE, NequIP, DeePMD or similar, and on what systems.
- This is as much software engineering as science. Testing, profiling and version control are all in the duties.
- Quote the requisition ID, 17231. ORNL tracks applications by it.
- Check the work-authorisation line on the posting. It is the usual reason an overseas application stalls at a national laboratory.
About Oak Ridge National Laboratory
ORNL is the largest US Department of Energy Office of Science laboratory, in Oak Ridge, Tennessee, with a legacy going back to the 1940s and more than 7,000 staff. It runs national user facilities including the Spallation Neutron Source and the Oak Ridge Leadership Computing Facility, and works across computing, materials, chemistry, nuclear science, biology and energy.
