Senior Architect- Molecular Dynamics

NVIDIA is looking for a Senior Architect with extensive experience in molecular dynamics to help push the boundaries of scaling laws in physical, chemical, and biological sciences.

You will work 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, enabled for classical and machine-learned interatomic potentials.
• Prototype and implement enhanced sampling methods, such as Gibbs sampling, umbrella sampling, REST2, SAMS, lambda dynamics, r-RESPA, and machine-learned samplers.
• Integrate 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 with ab initio QM data and condensed phase data.
• Collaborate with the CUDA-X library team and other engineering teams to build GPU-friendly algorithms to accelerate the hardest and most time-consuming kernels in MD.

Requirements:

• 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 such as code reviews, unit testing, and integration testing.
• Deep understanding of trade-offs between practicality, generalizability, and performance of solutions, and articulating them to technical and non-technical experts.

Preferred Qualifications:

• Meaningful contributions to a major MD engine (e.g., OpenMM, GROMACS, AMBER).
• Experience with ML frameworks such as jax, pytorch, or tensorflow and automatic differentiation.
• Numerical analysis and methods development (e.g., quantifying error propagation, mixed precision and fixed precision modes, bitwise determinism).
• Track record of starting and landing initiatives spanning engineering, product, and/or research.

You will also be eligible for equity and benefits.