Postdoctoral Appointee - Building Agentic AI Platform for X-ray Science

Argonne National Laboratory • Lemont, IL

8d • Onsite

About The Position

We are seeking a highly motivated and creative Postdoctoral Researcher to join the X-ray Science Division (XSD) at Argonne National Laboratory. The successful candidate will develop an AI-enabled platform for X-ray absorption spectroscopy by integrating LLMs, scientific machine learning, physics-aware workflows, and strong computational chemistry/electronic-structure expertise. The researcher will work with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery. The appointment is expected to last two years and the contract is extended yearly.

Requirements

• A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics, computational science, computer science, engineering, or a related field.
• Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results.
• Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K, ABINIT, GPAW, Gaussian, ORCA, Q-Chem, or related packages.
• Strong materials science or chemistry domain knowledge, such as bonding, defects, catalysis, batteries, solid-state chemistry, molecular systems, or related materials classes.
• Strong Python skills and familiarity with LLM APIs, agent frameworks, PyTorch, and the Python scientific stack (e.g., numpy, pandas, scikit-learn).
• Passion for front-end development and web-based applications, back-end services and API design (e.g., FastAPI, Flask), and deploying applications in local or cloud environments.
• Experience with complex scientific datasets and reproducible analysis or simulation workflows.
• Effective written and oral communications skills.
• Demonstrated ability to work both independently and collaboratively in a multidisciplinary environment.
• Commitment to Argonne's Core Values: Impact, Safety, Respect, Integrity, and Teamwork.

Nice To Haves

• Experience with X-ray absorption spectroscopy theory, modelling, and interpretation, including XANES/EXAFS.
• Hands-on experience with XAS simulation packages such as FEFF, OCEAN, FDMNES, XSpectra, or exciting.
• Experience comparing simulated and experimental XAS/XAFS spectra.
• Experience with high-throughput spectroscopy workflows, HPC, synchrotron datasets, or physics-informed AI.

Responsibilities

• Develop an AI-enabled platform for X-ray absorption spectroscopy by integrating LLMs, scientific machine learning, physics-aware workflows, and strong computational chemistry/electronic-structure expertise.
• Work with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery.

Benefits

• Comprehensive benefits are part of the total rewards package.

What This Job Offers

• Job Type: Full-time
• Career Level: Entry Level
• Education Level: Ph.D. or professional degree