Senior Research Scientist in Battery Materials Simulation (AI)

TL;DR

Senior Research Scientist (AI/Battery Materials): Developing computational workflows and AI-driven approaches to accelerate the design of next-generation battery materials with an accent on DFT, Molecular Dynamics, and ML force fields. Focus on modeling surface chemistry, interfacial degradation mechanisms, and high-throughput materials screening.

Location: Remote (Must be based in the US, UK, or Canada)

Salary: $134,400 – $252,000 (depending on geographic tier)

Company

SandboxAQ is a high-growth company delivering AI solutions, including Large Quantitative Models (LQMs), to address challenges in life sciences, cybersecurity, and materials science.

What you will do

• Conduct advanced simulations using DFT, MD, and ML-based approaches for battery materials and electrochemical systems.
• Model surface reactions, interfacial degradation (CEI, SEI), and electrochemical reaction pathways under operating conditions.
• Develop and deploy computational workflows for high-throughput materials screening and optimization.
• Lead high-fidelity data generation campaigns and develop ML force fields and surrogate models.
• Provide technical direction for battery research roadmaps and mentor junior scientists in ML and physics-based modeling.
• Collaborate with cross-functional teams, academic partners, and industrial customers to deliver materials innovation.

Requirements

• Ph.D. in Materials Science, Chemical Engineering, Chemistry, Physics, Computer Science, or a related field.
• 5+ years of industry experience in computational battery materials research beyond the Ph.D.
• Proficiency in DFT and atomistic simulation tools (e.g., VASP, Quantum ESPRESSO, CP2K).
• Strong programming skills in Python and experience with modern ML frameworks (PyTorch, TensorFlow, or JAX).
• Experience with Bayesian optimization, active learning, and cloud/HPC environments.
• Must be based in the United States, United Kingdom, or Canada.

Nice to have

• Extensive background modeling rare-event phenomena or charge-transfer kinetics at the SEI.
• Track record of developing generative models for crystal structure generation or composition exploration.
• Publications in high-impact peer-reviewed journals or patents in battery materials and AI for materials science.
• Experience leading technical programs and mentoring scientists in an industrial or national laboratory setting.

Culture & Benefits

• Competitive base salary, equity, and performance-based incentives.
• Comprehensive health, dental, and vision insurance.
• 401(k) with company match and generous parental leave.
• Flexible hybrid work arrangements, generous PTO, and a culture respecting focus time.
• Direct exposure to CHIPS Act-funded programs and dedicated learning budgets for professional growth.