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 build GPU-friendly algorithms and accelerate the hardest and most time-consuming kernels in MD, 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, integration testing, etc.
• 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

• Strong programming skills in Python, C++, and/or CUDA.
• Experience with molecular dynamics simulations and forcefield parameterization.
• Knowledge of enhanced sampling methods and their implementation.
• Understanding of GPU acceleration techniques and their application to molecular dynamics.
• Ability to work collaboratively with cross-functional teams.

Benefits

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

Pay

• Base salary determined based on location, experience, and comparable positions.

Schedule

• The posting is for an existing vacancy.

Benefits

• Comprehensive benefits package.

Contact Information

• To apply, please submit your resume and cover letter at this link.

Applications for this job will be accepted at least until July 10, 2026.