NVIDIA
·Artificial Intelligence
Senior AI Solutions Architect - Materials Science and Chemistry
About this role
NVIDIA seeks a Senior AI Solutions Architect to accelerate materials science and chemistry workflows using GPU computing, NVIDIA ALCHEMI, and generative AI. You'll advise computational chemists and materials scientists on atomistic simulation, molecular design, and chemical process engineering, driving adoption of physics-informed ML and HPC solutions across industry and research accounts.
Must have
BS/MS/PhD in Materials Science, Chemistry, Chemical Engineering, or related technical field
8+ years in computational materials science or chemistry with AI/ML application
Familiarity with VASP, Quantum ESPRESSO, GROMACS, LAMMPS, Gaussian, or Schrödinger Suite
Experience with DFT, MD, quantum chemistry, or MLIP methods like MACE and NequIP
Python and C/C++ programming with GPU acceleration experience
PyTorch or TensorFlow for scientific ML including graph and equivariant neural networks
Experience with GPU-based distributed systems and HPC clusters using Slurm
Familiarity with containers, numerical libraries, and GitHub
Proven track record designing complex AI/ML solutions for customers
Strong written and oral communication skills for collaborative environments
Technologies
Responsibilities
Support Business Development and Sales teams as part of Solutions Architecture team
Partner with Industry Business leads, Account Managers, and Developer Relations managers
Work directly with computational chemists and materials scientists in customer-facing settings
Help developers GPU-accelerate DFT, MD, quantum chemistry, and MLIP workflows
Apply NVIDIA ALCHEMI and CUDA-X to scale materials and chemistry simulations
Apply physics-informed ML and surrogate modeling using NVIDIA PhysicsNeMo
Accelerate CFD and reaction/transport simulation for chemical-process workflows
Apply AI/ML and domain-adapted LLMs to property prediction and inverse design
Develop agentic R&D copilots and knowledge retrieval systems for materials informatics
Analyze application architectures and identify acceleration opportunities
Provide feedback to engineering, product, and research teams
Deliver trainings, hackathons, and technical demonstrations on NVIDIA platforms
Benefits
Recruitment process
Role supports chemical companies, battery makers, materials ISVs, and research labs
Focus on embedding accelerated computing into atomistic simulation and molecular design
Direct role in improving application performance and compressing discovery cycles
Applications accepted until August 23, 2026
NVIDIA uses AI tools in recruiting processes
Posting is for an existing vacancy
