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

About the role

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/electronics-structure expertise. The researcher will work with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery.

Responsibilities

• Develop and integrate AI models for X-ray absorption spectroscopy.
• Collaborate with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery.
• Work with high-throughput spectroscopy workflows, HPC, synchrotron datasets, or physics-informed AI.
• Contribute to complex scientific datasets and reproducible analysis or simulation workflows.

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.

Qualifications

• Commitment to Argonne's Core Values: Impact, Safety, Respect, Integrity, and Teamwork.

Skills and Experience

• 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 similar.
• Experience comparing simulated and experimental XAS/XAFS spectra.
• Experience with high-throughput spectroscopy workflows, HPC, synchrotron datasets, or physics-informed AI.

Benefits

Comprehensive benefits are part of the total rewards package. Click here to view Argonne employee benefits!

Pay

The expected hiring range for this position is $72,879.00-$121,465.00. Please note that the pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs.