Postdoctoral researcher in AI-driven Molecular Design

Los Alamos National Laboratory

Los Alamos, NM

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JOB DETAILS

SKILLS

Algorithms, Artificial Intelligence (AI), Chemical Physics, Chemistry, Communication Skills, Computational Chemistry, Computer Programming, Computer Science, Conferences, Cross-Functional, Dental Insurance, High Throughput, Laboratory, Machine Learning, Material Science, Modeling Languages, Operations Security (OPSEC), Predictive Modeling, Publications, Python Programming/Scripting Language, Quantum Mechanics, Research Skills, Science Software, Simulation, Software Administration, Team Player, Technical Publications, Tuition Fees, Vision Plan

LOCATION

Los Alamos, NM

POSTED

30+ days ago

What You Will Do
Los Alamos National Laboratory (LANL) invites applications for postdoctoral research positions in AI-driven molecular design for f-elements and critical materials. The successful candidate will join a dynamic, multidisciplinary research team working at the intersection of artificial intelligence, computational chemistry, and molecular science to develop novel predictive capabilities for chemical discovery. This role focuses on integrating cutting-edge AI methods with molecular design workflows to accelerate discovery of functional molecules for high-impact applications in separation, energy, and health.

Key responsibilities include:

Contribute to research projects that integrate agentic-AI, generative models, and first-principles simulations to explore complex chemical spaces
Develop and apply ML algorithms for molecular representation, design, and optimization
Implement high-throughput workflows for molecular property prediction and simulation
Publish results in high-impact peer-reviewed journals and present at national/international conferences

The ideal candidate will have a strong interdisciplinary background in computational chemistry, machine learning, and molecular design, with demonstrated experience applying AI/ML methods to chemical problems. They should be highly motivated, collaborative, and capable of driving innovative research while effectively communicating results through publications and presentations.

Candidates may also be nominated for a Director's Fellowship and outstanding candidates may be considered for the prestigious Darleane Christian Hoffman, Richard P. Feynman, J. Robert Oppenheimer, or Frederick Reines Fellowships. Applicants with US citizenship will also be considered for the Metropolis Postdoctoral Fellowship in Computational Physics. For these fellowships, the research scope can be broadened to include any topic of mutual interest.

What You Need

Minimum Job Requirements:

Experience with AI/ML techniques applied to molecular simulation, design, or predictive modeling
Solid understanding of relevant computational methodologies and fundamental chemistry, such as quantum mechanics, statistical mechanics
Strong programming skills in python
Strong computational background, including programming skills (e.g., Python, machine learning libraries)
Demonstrated research excellence, as evidenced by publications and technical achievements
Demonstrated ability to communicate both technically and interpersonally both orally and in writing

Education/Experience:

Ph.D. in Chemistry, Chemical Physics, Computational Chemistry, Materials Science, Computer Science, or a related field, awarded by the start date.

Desired Qualifications:

Familiarity with large language models (LLMs), generative AI, or foundation models for molecular sciences
Experience with quantum chemistry, molecular dynamics, high-performance computing, complex workflow development
Experience with developing or maintaining scientific software

Note to Applicants:

Applicants must apply online and should submit a CV and a cover letter. The cover letter should address the minimum job requirements and desired skills of this position, with specific examples from your academic and research experience.
Evaluation of applications will commence immediately and continue until the position is filled.
Contract Period: 24 months, extension to 36 months possible upon mutual agreement

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.
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.

No Clearance: Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.

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. 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 applyhelp@lanl.gov or call (505)-664-6947.

About the Company

Los Alamos National Laboratory

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