Postdoctoral Researcher: Agentic AI and Parallel Discrete Event Simulations

Successful candidates will join a multidisciplinary team advancing materials discovery by combining theoretical methods, computational methods, machine learning and artificial intelligence. A central goal is to make use of modern generative and perturbative artificial intelligence techniques such as: large-language models (LLM), tiny recursive models (TRM), and various regression models collaborating in a human-expert guided manner, driven by an agentic AI framework implemented over parallel discrete event simulations for extreme scalability. The postdoctoral researcher will also explore the development of new artificial intelligence architectures, efficient training of materials models in data-scarce scenarios, and their fast inference., 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 (https://int.lanl.gov/policy/documents/P701.pdf) for applicant eligibility requirements.

Incentive Compensation Program: Position is eligible to participate in the Triad Incentive Compensation Program. You must be in an eligible position for a minimum of 3 months, before July 1st and remain in an eligible position as of the end of the fiscal year, September 30th. The annual distribution is prorated based on the number of months in the eligible position.

• A Ph.D. in Electrical and Computer Engineering, Computer Science, Mathematics, Materials Science, Physics, or related physical sciences, completed within the last 5 years or to be completed soon.
• Programming and simulation experience (Python, Julia, Lua, etc.)
• Demonstrated experience in conducting original scientific research through peer-reviewed publication records.
• Excellent communication and writing skills.

Education/Experience: A Ph.D. in Electrical and Computer Engineering, Computer Science, Artificial Intelligence, Mathematics, Materials Science, Physics, or related physical sciences, completed within the last 5 years or to be completed soon., * Solid background in modern artificial intelligence architectures such as LLM, TRM, transformers, various machine learning frameworks, and regression methods.

• Demonstrated experience in parallel discrete event simulation (PDES) methods using Python/C/C++ frameworks such as Simian, Simulus, or similar[KKA1] PDES engines.
• Experience with agentic AI frameworks, Model Context Protocol (MCP) etc.
• Experience with training generative or perturbative AI models, their inference in HPC environment.
• Research experience in quantized AI models, training, and LoRA finetuning
• Research experience with using AI/ML methods for molecule discovery, drug discovery, and [KKA2] related materials science applications.
• Experience with High Performance Computing (HPC) and GPU programming, especially in the context of AI/ML. Hands-on experience running experiments on cloud-based HPC platforms especially for AI training and inference.
• The ability to work creatively and independently as well as learn and collaborate with experts as a part of a diverse multi-disciplinary team.
• Ability to adapt to new requirements for projects and be flexible enough to learn new [KKA3] skills.

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