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 most challenging and time-consuming kernels in molecular dynamics 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 stakeholders.
Qualifications
Meaningful contributions to a major MD engine, such as OpenMM, GROMACS, AMBER, etc.
Experience with ML frameworks like jax, pytorch, or tensorflow, and the underlying machinery of 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 initiating and executing initiatives that span engineering, product, and/or research areas.
Benefits
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.
You will also be eligible 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
Applications for this job will be accepted at least until July 10, 2026.
Contact
NVIDIA is committed to fostering an inclusive work environment and is proud to be an equal opportunity employer. As we highly value diversity in our current and future employees, we do not discriminate (including in our hiring and promotion practices) 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.