Job Summary:
Argonne National Laboratory is seeking a highly motivated Postdoctoral Researcher to join the X-ray Science Division. The successful candidate will develop an AI-enabled platform for X-ray absorption spectroscopy, working with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery.
Responsibilities:
โข 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.
โข Work with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery.
Qualifications:
Required:
โข A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics, computational science, computer science, engineering, or a related field.
โข Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results.
โข Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K, ABINIT, GPAW, Gaussian, ORCA, Q-Chem, or related packages.
โข Strong materials science or chemistry domain knowledge, such as bonding, defects, catalysis, batteries, solid-state chemistry, molecular systems, or related materials classes.
โข 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.
โข Experience with complex scientific datasets and reproducible analysis or simulation workflows.
โข Effective written and oral communications skills.
โข Demonstrated ability to work both independently and collaboratively in a multidisciplinary environment.
โข Commitment to Argonne's Core Values: Impact, Safety, Respect, Integrity, and Teamwork.
Preferred:
โข Experience with X-ray absorption spectroscopy theory, modelling, and interpretation, including XANES/EXAFS.
โข Hands-on experience with XAS simulation packages such as FEFF, OCEAN, FDMNES, XSpectra, or exciting.
โข Experience comparing simulated and experimental XAS/XAFS spectra.
โข Experience with high-throughput spectroscopy workflows, HPC, synchrotron datasets, or physics-informed AI.
Company:
Argonne National Laboratory conducts researches in basic science, energy resources, and environmental management. Founded in 1946, the company is headquartered in Lemont, USA, with a team of 1001-5000 employees. The company is currently Late Stage.