Senior Architect- Molecular Dynamics

About the role

NVIDIA is seeking an architect with extensive experience in molecular dynamics to contribute to the advancement of scaling laws in physical, chemical, and biological sciences.

Responsibilities

• Developing and deploying functional forms for modern forcefields, including implicit solvent, explicit solvent, and polarizable models, enabled for both classical and machine-learned interatomic potentials.
• Prototyping and implementing enhanced sampling methods, such as Gibbs sampling, umbrella sampling, REST2, SAMS, lambda dynamics, r-RESPA, and machine-learned samplers.
• Integrating libraries with various FEP, MD, and forcefield fitting workflows, including relative and absolute binding free energy calculations, equilibrium and non-equilibrium protocols, and fitting forcefields using ab initio QM data and condensed phase data.
• Collaborating with the CUDA-X library team and other engineering teams to develop GPU-friendly algorithms for accelerating the hardest and most time-consuming kernels in MD and making them accessible to developers worldwide.

Requirements

• A Master’s or Ph.D. in Computer Science, Chemistry, Physics, or a related field (or equivalent experience).
• 12+ years of experience in methods development in MD, forcefield parameterization, and/or free energy methods.
• Proficiency in Python, C++, and/or CUDA, with established best-practices in code-reviews, unit testing, and integration testing.
• A deep understanding of trade-offs between practicality, generalizability, and performance of solutions, and the ability to articulate these to both technical and non-technical experts.

Qualifications

• Meaningful contributions to a major MD engine (e.g., OpenMM, GROMACS, AMBER, etc.).
• Experience with ML frameworks such as jax, pytorch, or tensorflow, and the machinery behind automatic differentiation.
• Experience with numerical analysis and methods development, including quantifying error propagation, mixed precision and fixed precision modes, bitwise determinism, etc.
• A track record of starting and landing initiatives that span engineering, product, and/or research.

Skills

• Experience with molecular dynamics simulations and forcefield parameterization.
• Knowledge of machine learning techniques and their application to scientific computing.
• Ability to work effectively with cross-functional teams, including software developers, research scientists, and users.

Benefits

• Competitive base salary ranging from $224,000 to $356,500 for Level 5, and from $272,000 to $431,250 for Level 6.
• Eligibility for equity and benefits.

Pay

Your base salary will be determined based on your location, experience, and the pay of employees in similar positions. The base salary range is $224,000 - $356,500 for Level 5, and $272,000 - $431,250 for Level 6.

Schedule

The posting is for an existing vacancy. Applications will be accepted until July 10, 2026.

Contact

NVIDIA is committed to fostering an inclusive work environment and is proud to be an equal opportunity employer. We highly value diversity in our current and future employees.