Machine Learning Engr. - Chemistry & Materials

Job Description

Job Title: Senior Machine Learning Engineer – Chemistry and Materials Science. Location: Santa Clara, California, United States (Remote available)

Responsibilities:

• Develop advanced machine learning frameworks such as NVIDIA PhysicsNeMo and ALCHEMI to accelerate scientific discovery in chemistry and materials science
• Collaborate with internal engineering and research teams to validate applications built on NVIDIA platforms
• Implement and test new deep learning methods that combine physical simulations with AI/ML models;
• Contribute to large-scale solutions in areas such as molecular dynamics, novel materials, digital twins, and accelerated drug discovery
• Support deployment, optimization, and scaling of models across the full AI lifecycle
• Stay current with the latest research in geometric deep learning, diffusion models, and advanced neural network architectures

Qualifications:

• BS or MS degree in computer science, mathematics, computational chemistry, materials science, physical chemistry, or a related field. PhD preferred
• 5 or more years of relevant professional experience
• Strong Python programming skills
• Experience with AI frameworks such as PyTorch, PyTorch Geometric, JAX, or Flax
• Solid understanding of modern AI/ML architectures and training techniques;
• Experience across the full machine learning lifecycle, from data preparation to training and inference optimization
• Proven application of AI/ML techniques to real-world problems in chemistry or materials science, such as interatomic potentials, inverse design, or crystal structure prediction
• Strong analytical thinking with effective time management
• Excellent written and verbal communication skills
• Ability to work well in team-based environments

Preferred:

• Experience with distributed systems, data-parallel or model-parallel programming
• Experience with CUDA Python and GPU parallelism
• Publications in AI applied to chemistry or materials science;
• Presentations at major conferences such as NeurIPS, ICLR, or ICML
• Familiarity with quantum chemistry or molecular dynamics packages such as PySCF, VASP, LAMMPS, or OpenMM

Benefits and Compensation:

• Base salary range:
  • Level 3: 152,000 USD to 241,500 USD
  • Level 4: 184,000 USD to 287,500 USD
• Salary depends on location, experience, and internal pay structure
• Eligible for equity
• Comprehensive employee benefits