Postdoctoral Research Associate: AI​/ML-driven computational materials science and chemistry of

What You Will Doe

The XCP-AI4ND and T-1 groups at Los Alamos National Laboratory are seeking several highly motivated postdoctoral researchers to join a dynamic multi-disciplinary team that focuses on the development of integrated molecular simulation, molecular design, and optimal experiment design for f-element materials. The successful candidate will work at the intersection of quantum chemistry, machine learning, and agentic-AI applied to a broad range of problem in f-element chemistry, including critical materials and lanthanides/actinides separation.

The position offers exceptional opportunities for cross-disciplinary collaborations between theoretical and experimental chemists/physicists and data/computational scientists.

The XCP-AI4ND and T-1 groups at Los Alamos National Laboratory are seeking several highly motivated postdoctoral researchers to join a dynamic multi-disciplinary team that focuses on the development of integrated molecular simulation, molecular design, and optimal experiment design for f-element materials. The successful candidate will work at the intersection of quantum chemistry, machine learning, and agentic-AI applied to a broad range of problem in f-element chemistry, including critical materials and lanthanides/actinides separation.

The position offers exceptional opportunities for cross-disciplinary collaborations between theoretical and experimental chemists/physicists and data/computational scientists.

• Broad experience with machine learning, data science, uncertainty quantification, and surrogate modeling applied to molecular or condensed-phase systems
• Demonstrated experience with the development of AI/ML scientific workflows applied to computational chemistry or materials science
• Strong background with first-principle electronic structure methods such as density functional theory
• Strong experience with atomistic simulation of molecular and/or condensed-phase systems, including molecular dynamics, Monte Carlo, free-energy calculations, etc.
• Demonstrated ability to work creatively and independently as well as collaborate with experts as part of multi-disciplinary teams
• Excellent oral and written communication skills

Ph.D. in Chemistry, Physics, Materials Science, Chemical Engineering, Applied Mathematics, or a related field completed within the last five years.

• Experience with separation science, coordination chemistry, and f-element chemistry
• Experience in the development or application of machine-learned interatomic potentials
• Experience with AI/ML-guided approaches to molecular and materials design
• Experience with optimal design of experiment/Bayesian optimization
• Experience with the development of complex scientific workflows on high-performance computing platforms
• Demonstrated ability to work independently

The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.

Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.

• The appointment is for a duration of two years, with the possibility of a third-year extension based on performance evaluation
• Candidates may be considered for a fellowship supported by the Center for Nonlinear Studies (CNLS) or G. T. Seaborg Institute. Outstanding candidates may be considered for a Director's Postdoc Fellowship or one of several Distinguished Postdoc fellowships.
• We seek to fill both uncleared position and positions requiring the ability to obtain a DOE Q clearance.

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