Graduate ML Intern: Materials Modeling & Potentials

Los Alamos National Security LLC; Los Alamos (NM); On-site; USD 364,000 - 455,000; Full time

Job summary

Los Alamos National Laboratory invites applications for a 10–12 week Graduate Student Internship in computational material science. Emphasis on developing data generation methods for robust ML models to create transferable interatomic potentials across diverse systems, including low-dimensional and extreme conditions.

Work involves designing and evaluating algorithms in Python or Julia, with opportunities to contribute to multiple research projects and collaborate with theorists and

Qualifications

• Familiarity with modern ML approaches to surrogate model design and training.
• Demonstrated expertise with the development and use of ML interatomic potentials for materials.
• Strong programming experience with differentiable programming frameworks (Python, Julia).
• Strong written and oral communication skills.
• Demonstrated ability to conduct independent and collaborative research.

Responsibilities

• Characterize the diversity of training datasets along several metrics.
• Develop training data generation algorithm to maximize diversity along these metrics.
• Train ML models to generated datasets
• Extensively validate the models for accuracy and transferability.

Skills

Python

Julia

Differentiable programming

Machine learning

Research collaboration

Education

Graduate student in Physics or Materials Science

GPA 3.2+ (4.0 scale)

Tools

NumPy

SciPy

DFT data generation

Job description

Los Alamos National Laboratory invites applications for a 10–12 week Graduate Student Internship in computational material science. Emphasis on developing data generation methods for robust ML models to create transferable interatomic potentials across diverse systems, including low-dimensional and extreme conditions.

Work involves designing and evaluating algorithms in Python or Julia, with opportunities to contribute to multiple research projects and collaborate with theorists and