Postdoctoral Research Associate: AI/ML-driven computational materials science and chemistry of [...]

Los Alamos National Laboratory; Los Alamos (NM); On-site; USD 65,000 - 95,000; Full time

Benefits offered by this job

PPO or HD medical insurance

Dental and vision insurance

Life and disability insurance

Paid childbirth and parental leave

401(k) with matching

Tuition assistance

Flexible schedules and PTO/holidays

Onsite gyms and wellness programs

Relocation packages

Job summary

Los Alamos National Laboratory is seeking postdoctoral researchers to join a multi-disciplinary team focusing on integrated molecular simulation, molecular design, and optimal experiment design for f-element materials. The role intersects quantum chemistry, machine learning, and agentic-AI across lanthanides/actinides separation.

The successful candidates will collaborate with theoretical and experimental scientists to advance AI-driven workflows, with a two-year appointment and potential

Qualifications

• Broad experience applying ML/AI to molecular or condensed-phase systems.
• Development of AI/ML scientific workflows for computational chemistry or materials science.
• Strong background in density functional theory (DFT) and electronic structure methods.
• Experience with atomistic simulation methods including MD, MC, free-energy calculations.
• Ability to work independently and in multi-disciplinary teams; excellent communication.

Skills

ML workflows

Data science

Uncertainty quantification

Surrogate modeling

First-principles methods

Molecular dynamics

Team collaboration

Communication

Education

Ph.D. in Chemistry/Physics/Materials Science/Engineering

Job description

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.

What You Need

Minimum Job Requirements:

• 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

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

Desired Qualifications:

In addition to the minimum requirements, the following qualifications are desired, and preference will be given to candidates satisfying at least one of them:

• 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

Work Location:

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

Note to Applicants:

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.

Where You Will Work

Located in beautiful northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. Our generous benefits package includes:

• PPO or High Deductible medical insurance with the same large nationwide network
• Dental and vision insurance
• Free basic life and disability insurance
• Paid childbirth and parental leave
• Award-winning 401(k) (6% matching plus 3.5% annually)
• Learning opportunities and tuition assistance
• Flexible schedules and time off (PTO and holidays)
• Onsite gyms and wellness programs
• Extensive relocation packages (outside a 50 mile radius)

Additional Details

Directive 206.2 - Employment with Triad requires a favorable decision by NNSA indicating employee is suitable under NNSA Supplemental Directive 206.2. Please note that this requirement applies only to citizens of the United States. Foreign nationals are subject to a similar requirement under DOE Order 142.3A.

Clearance: Q

(Position will be cleared to this level). Selected applicants will be subject to a background investigation conducted by or on behalf of the Federal Government, and must meet eligibility requirements* for access to classified matter. This position requires a Q clearance, and obtaining such clearance requires US Citizenship except in extremely rare circumstances. Dependent upon the position, additional authorization to access classified information may be required, which may or may not be available to dual citizens. Receipt of a Q clearance and additional access authorization ultimately is a decision of the Federal Government and not of Triad.

*Eligibility requirements: To obtain a clearance, an individual must be at least 18 years of age; U.S. citizenship is required except in very limited circumstances. See DOE Order 472.2 for additional information.

New-Employment Drug Test:

The Laboratory requires successful applicants to complete a new-employment drug test and maintains a substance abuse policy that includes random drug testing. Although New Mexico and other states have legalized the use of marijuana, use and possession of marijuana remain illegal under federal law. A positive drug test for marijuana will result in termination of employment, even if the use was pre-offer.

Internal Applicants:

Regular appointment employees who have served the required period of continuous service in their current position are eligible to apply for posted jobs throughout the Laboratory. If an employee has not served the required period of continuous service, they may only apply for Laboratory jobs with the documented approval of their Division Leader. Please refer to Policy P701 for applicant eligibility requirements.

Equal Opportunity:

Los Alamos National Laboratory is an equal opportunity employer. All employment practices are based on qualification and merit, without regard to protected categories such as race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by federal, state, and local laws and regulations. The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process. To request such an accommodation, please send an email to [e-mail] or call (505)-664-6947.