Senior Architect - Molecular Dynamics

Details

NVIDIA is looking for an architect with extensive experience in molecular dynamics to help push the boundaries of scaling laws in physical, chemical, and biological sciences. You will collaborate with internal and external software developers, research scientists, and users to build broadly applicable primitives for current and next-generation molecular dynamics engines.

Responsibilities

• Develop and deploy functional forms for modern forcefields, including implicit solvent, explicit solvent, and polarizable models. Enable these forms for both classical and machine-learned interatomic potentials.
• Prototype and implement enhanced sampling methods, including (but not limited to) Gibbs sampling, umbrella sampling, REST2, SAMS, lambda dynamics, r-RESPA, and machine-learned samplers.
• Integrate libraries with various FEP, MD, and forcefield fitting workflows (examples: relative and absolute binding free energy calculations, equilibrium and non-equilibrium protocols, fitting forcefields using ab initio QM and condensed-phase data).
• Work with the CUDA-X library team and other engineering teams to build GPU-friendly algorithms to accelerate the most time-consuming MD kernels and make them accessible to developers worldwide.

Requirements

• Master’s or Ph.D. in Computer Science, Chemistry, Physics, or a related field (or equivalent experience).
• 8+ years of experience in methods development in molecular dynamics, forcefield parameterization, and/or free energy methods.
• Proficiency in Python, C++, and/or CUDA; experience working with best practices such as code reviews, unit testing, and integration testing.
• Deep understanding of trade-offs between practicality, generalizability, and performance, and ability to communicate them to technical and non-technical audiences.

Ways to stand out

• Meaningful contributions to a major MD engine (e.g., OpenMM, GROMACS, AMBER).
• Experience with ML frameworks such as jax, PyTorch, or TensorFlow and the machinery behind automatic differentiation.
• Experience in numerical analysis and methods development (e.g., quantifying error propagation, mixed/fixed precision modes, bitwise determinism).
• Track record of initiating and delivering cross-disciplinary initiatives spanning engineering, product, and/or research.

Compensation & Benefits

• Base salary ranges (location- and level-dependent):
  • Level 4: 184,000 USD - 287,500 USD
  • Level 5: 224,000 USD - 356,500 USD
• Eligible for equity and benefits (see NVIDIA benefits page).
• Applications accepted at least until February 15, 2026.

Additional information

• This posting is for an existing vacancy. NVIDIA uses AI tools in its recruiting processes. NVIDIA is an equal opportunity employer and is committed to fostering a diverse work environment.