NVIDIA · 1 day ago
Senior Architect- Molecular Dynamics
Santa Clara, CA
Full-time
Onsite
Senior Level, Lead/Staff
$184K/yr - $288K/yr
8+ years expNVIDIA 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. The role involves developing functional forms for modern forcefields, prototyping enhanced sampling methods, and integrating libraries with various MD workflows while collaborating with software developers and research scientists.
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Responsibilities
Developing and deploying functional forms for modern forcefields. This includes implicit solvent, explicit solvent, and polarizable models. These forms are enabled for both classical and machine-learned interatomic potentials
Prototyping and implementing enhanced sampling methods, including but not limited to: Gibbs sampling, umbrella sampling, REST2, SAMS, lambda dynamics, r-RESPA, and machine-learned samplers
Integrating our libraries with various FEP, MD, and forcefield fitting workflows. Some relevant examples are: relative and absolute binding free energy calculations, equilibrium and non-equilibrium protocols, fitting forcefields in the context of both ab initio QM data and condensed phase data
Working with our CUDA-X library team and other engineering teams to build GPU-friendly algorithms to ultimately accelerate the hardest and most time-consuming kernels in MD and making them widely accessible to developers around the world
Qualification
Required
A Master's or Ph.D. in Computer Science, Chemistry, Physics, or a related field (or equivalent experience)
8+ years of experience of methods development in MD, forcefield parameterization, and/or free energy methods
Proficiency in Python, C++, and/or CUDA, ideally in a setting with established best-practices such as code-reviews, unit testing, integration testing, etc
A deep understanding of trade-offs between practicality, generalizability, and performance of the solutions, and articulating them to both technical and non-technical experts
Preferred
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
Numerical analysis and methods development (e.g. quantifying error propagation, mixed precision and fixed precision modes, bitwise determinism, etc.)
Track record of starting and landing initiatives that span engineering, product, and/or research, etc
Benefits
Equity
Benefits
Company
NVIDIA
NVIDIA is a computing platform company operating at the intersection of graphics, HPC, and AI.
10001+ employees
H1B Sponsorship
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Funding
Current Stage
Public CompanyTotal Funding
$4.09BKey Investors
ARPA-EARK Investment ManagementSoftBank Vision Fund
2023-05-09Grant· $5M
2022-08-09Post Ipo Equity· $65M
2021-02-18Post Ipo Equity
Leadership Team
Jensen Huang
Founder and CEO
Michael Kagan
Chief Technology Officer
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