Research Scientist in Materials Simulation (AI)

TL;DR

Research Scientist in Materials Simulation (AI): Developing AI-driven workflows for battery materials discovery using physics-based simulation and Large Quantitative Models with an accent on DFT and Molecular Dynamics. Focus on predicting properties for solid-state electrolytes and developing ML force fields for materials design.

Location: Remote; must be based in the US, UK, or Canada

Salary: $112,000 – $210,000 (depending on geographic tier)

Company

SandboxAQ is a high-growth company delivering AI solutions and Large Quantitative Models (LQMs) for life sciences, cybersecurity, and other sectors, having emerged from Alphabet Inc.

What you will do

• Conduct advanced simulations using DFT and MD for solid-state battery materials, predicting properties for electrolytes and interfacial reactions.
• Analyze large computational and experimental datasets to uncover insights into materials behavior.
• Develop ML force fields and lead high-fidelity data generation campaigns for solid-state materials.
• Prototype and scale impactful materials design solutions in collaboration with multi-disciplinary agile teams.
• Design and deploy computational workflows to generate and evaluate research hypotheses.
• Communicate findings via scientific publications, blog posts, and client presentations.

Requirements

• PhD in Materials Science, Chemical Engineering, Chemistry, Computer Science, or a related field.
• 3+ years of experience in modeling complex solid-state battery materials (cathodes, anodes, electrolytes).
• Proficiency in DFT and MD software such as VASP, Quantum ESPRESSO, LAMMPS, and ASE.
• Experience with deep learning frameworks for chemistry and material discovery on CPUs/GPUs.
• Ability to benchmark domain-specific AI models for materials discovery.
• Must be based in the United States, United Kingdom, or Canada.

Nice to have

• Contributions to open-source projects related to MLIPs.
• Authorship of publications in high-impact peer-reviewed journals or conferences.
• Demonstrated project leadership experience within an industrial 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 and generous PTO.
• Dedicated learning budgets and exposure to CHIPS Act-funded programs.