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About the Role

NVIDIA is seeking an experienced architect in molecular dynamics to advance scaling laws across physical, chemical, and biological sciences. You will collaborate with software developers and research scientists to build foundational primitives for next-generation molecular dynamics engines.

Responsibilities

• Develop and deploy functional forms for modern forcefields including implicit, explicit, and polarizable models.
• Enable functional forms for both classical and machine-learned interatomic potentials.
• Prototype and implement enhanced sampling methods such as Gibbs sampling, umbrella sampling, REST2, SAMS, lambda dynamics, and r-RESPA.
• Integrate libraries with FEP, MD, and forcefield fitting workflows.
• Perform relative and absolute binding free energy calculations and equilibrium/non-equilibrium protocols.
• Collaborate with CUDA-X and engineering teams to build GPU-friendly algorithms to accelerate MD kernels.

Requirements

• Master’s or Ph.D. in Computer Science, Chemistry, Physics, or a related field, or equivalent experience.
• 12+ years of experience in MD methods development, forcefield parameterization, and/or free energy methods.
• Proficiency in Python, C++, and/or CUDA.
• Experience with established software development best practices including code reviews, unit testing, and integration testing.
• Ability to articulate trade-offs between practicality, generalizability, and performance to diverse audiences.

Skills

• Molecular Dynamics
• Forcefield Parameterization
• Free Energy Methods
• Python
• C++
• CUDA
• Machine Learning Frameworks (JAX, PyTorch, TensorFlow)
• Automatic Differentiation
• Numerical Analysis

Experience Level

• 12+ years of experience

Education Level

• Master’s or Ph.D. in Computer Science, Chemistry, Physics, or related field

Salary/Compensations

• Level 5: 224,000 USD - 356,500 USD
• Level 6: 272,000 USD - 431,250 USD

Benefits

• Equity
• Standard company benefits

About the Company

• NVIDIA pioneered accelerated computing and provides AI infrastructure that powers global intelligence.

Equal Opportunity

• NVIDIA is an equal opportunity employer committed to fostering an inclusive work environment.
• NVIDIA does not discriminate on the basis of race, religion, color, national origin, gender, gender expression, sexual orientation, age, marital status, veteran status, disability status, or any other characteristic protected by law.