Postdoctor in Machine Learning and Artificial Intelligence for Materials Discovery

What You Will Do

The Group of Physics of Condensed Matter and Complex Systems in the Theoretical Division of Los Alamos National Laboratory has an immediate postdoctoral position available for a talented and motivated researcher interested in at least one of the following areas:

(i) machine learning modeling applied to materials science,

(ii) generative AI for designing and discovering new molecular systems,

(iii) density functional theory calculations and data science analysis for materials discovery.

The successful candidate will have the opportunity to engage with a dynamic, multidisciplinary experimental and theoretical research team that bridges fundamental science with applications and materials development, characterization, and testing.

What You Need

Minimum Job Requirements:

Education/Experience: Ph.D. in either theoretical/computational Physics, Chemistry, Computer Science or related area completed within the last 5 years or to be completed soon.

Clearance: Q Clearence

The selected candidate will be required to access Export Controlled Information, which is limited to U.S. permanent residents and citizens.

The successful candidate must have:

  • Demonstrated experience of strong programming skills using high-level languages such as Python.
  • Strong knowledge and experience, as evidenced through scientific record of peer-reviewed publications and presentations, in computer science, machine learning methods and/or applied generative AI. Preference will be given to candidates that also have experience in applying data science/ML/AI for materials discovery and design.
  • The ability to work creatively and independently as well as learn and collaborate with experts and contribute to a diverse multi-disciplinary team.
  • Strong communication and language skills, as evidenced by publications, cover letter, and interview.

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 AI for science, science-informed machine learning, inverse problems, uncertainty quantification, transformer architectures, foundation models, or surrogate modeling, beyond online courses and certifications.
  • Experience with high-performance computing, GPU programming, parallel programming, and related paradigms.
  • Experience with modern machine-learning libraries and tools (e.g., Scikit-Learn, PyTorch, TensorFlow), especially for training and deploying generative AI models.
  • Knowledge of modern electronic structure theory codes (e.g., Gaussian16) and their application for modeling materials properties.
  • Experience with high-throughput frameworks (e.g., pyiron, aflow, pymatgen, etc) and/or cheminformatics tools (e.g., RDKit)
  • Willingness to work productively on multiple projects.

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.

Salary: Competitive salaries are based on the date the PhD degree requirements were completed or the degree was awarded. Starting salary for a new graduate is currently $94,500. For more information go to Postdoc Program website at .

Note to Applicants:

Contact one of the project members with questions about this position: Wilton Kort-Kamp (, Cristina Garcia-Cardona (, or Ivana (née Matanovic) Gonzales (

To start your application, please upload
  • CV with publication list
  • Cover letter describing your qualifications and how they meet the job requirements
  • A brief statement of research interests (maximum of one page) with
  • The names of at least three references
Review of applications will begin immediately and will continue until the position is filled. The position has an initial appointment of 2 years, with a possible extension for the 3rd year depending on performance and availability of funds.
Candidates may be considered for a fellowship supported by the Center for Nonlinear Studies (CNLS). Outstanding candidates may be considered for a Director's Postdoc Fellowship or for the prestigious Richard P. Feynman, Darleane Christian Hoffman, J. Robert Oppenheimer, or Frederick Reines Distinguished Postdoc Fellowships.

Additional information on salary ranges and other benefits can be found online at .

For more information about the Postdoc Program, go to

Contact one of the project members with questions about this position: Wilton Kort-Kamp (, Cristina Garcia-Cardona (, or Ivana (née Matanovic) Gonzales (
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 Policy P701 for applicant eligibility requirements.
Equal Opportunity: Los Alamos National Laboratory is an equal opportunity employer and supports a diverse and inclusive workforce. All employment practices are based on qualification and merit, without regard to 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 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 or call 1-505-664-6947 option 2 and then option 3.